SUPPORTING INFORMATION Carboxylate-Assisted C-H Activation of Phenylpyridines: A Gas-Phase Study Andrew Gray, Alexandra Tsybizova and Jana Roithova* Department of Organic Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030/8, 12843 Prague 2 (Czech Republic), e-mail: roithova@natur.cuni.cz Content Energies of the ions below are shown in the manuscript. This file may be imported to a molecular modeling program for visualization. One recommended program for visualization is Mercury. The Cambridge Crystallographic Data Centre (CCDC) offers the Mercury program at: http://www.ccdc.cam.ac.uk/pages/Home.aspx. @MOLECULE Ru_1_a 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4201 C.ar 1 RES1 0.0000 3 C 1.2356 0.0000 2.1024 C.ar 1 RES1 0.0000 4 C 2.4634 -0.0618 1.3907 C.ar 1 RES1 0.0000 5 C 2.4391 -0.0825 -0.0175 C.ar 1 RES1 0.0000 6 C 1.2122 -0.0595 -0.7279 C.ar 1 RES1 0.0000 7 RU 1.2542 1.6484 0.6635 RU 1 RES1 0.0000 8 O -0.2214 3.1393 0.3785 O.3 1 RES1 0.0000 9 C 0.1321 3.7499 1.4396 C.2 1 RES1 0.0000 10 C -0.4807 5.0456 1.8435 C.3 1 RES1 0.0000 11 N 2.5499 2.9983 -0.4055 N.3 1 RES1 0.0000 12 C 3.8843 3.0903 -0.1876 C.2 1 RES1 0.0000 13 C 4.6928 3.8410 -1.0393 C.2 1 RES1 0.0000 14 C 4.1395 4.5163 -2.1140 C.2 1 RES1 0.0000 15 C 2.7688 4.4296 -2.3188 C.2 1 RES1 0.0000 16 C 2.0150 3.6661 -1.4485 C.2 1 RES1 0.0000 17 C 4.4960 2.3756 0.9530 C.ar 1 RES1 0.0000 18 C 5.4945 1.4311 0.7083 C.ar 1 RES1 0.0000 19 C 6.0714 0.7318 1.7623 C.ar 1 RES1 0.0000 20 C 5.6725 0.9932 3.0700 C.ar 1 RES1 0.0000 21 C 4.7006 1.9588 3.3191 C.ar 1 RES1 0.0000 22 C 4.1095 2.6458 2.2665 C.ar 1 RES1 0.0000 23 O 1.0578 3.1984 2.1120 O.3 1 RES1 0.0000 24 H 0.9481 3.5690 -1.5711 H 1 RES1 0.0000 25 H 2.2827 4.9377 -3.1383 H 1 RES1 0.0000 26 H 4.7633 5.1041 -2.7732 H 1 RES1 0.0000 27 H 5.7505 3.8956 -0.8291 H 1 RES1 0.0000 28 H 5.8084 1.2343 -0.3086 H 1 RES1 0.0000 29 H 6.8337 -0.0088 1.5642 H 1 RES1 0.0000 30 H 6.1272 0.4568 3.8914 H 1 RES1 0.0000 31 H 4.4057 2.1814 4.3353 H 1 RES1 0.0000 32 H 3.3500 3.3865 2.4616 H 1 RES1 0.0000 33 H 1.2515 0.1357 3.1736 H 1 RES1 0.0000 34 H -0.9250 0.1101 1.9633 H 1 RES1 0.0000 35 H -0.9315 0.1331 -0.5300 H 1 RES1 0.0000 36 H 1.2030 -0.0061 -1.8048 H 1 RES1 0.0000 37 H 3.3711 -0.0140 -0.5566 H 1 RES1 0.0000 38 H 3.4025 0.0038 1.9148 H 1 RES1 0.0000 39 H -0.3943 5.1852 2.9192 H 1 RES1 0.0000 40 H 0.0568 5.8559 1.3439 H 1 RES1 0.0000 41 H -1.5220 5.0829 1.5277 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 1 35 1 5 2 3 ar 6 2 7 1 7 2 34 1 8 3 4 ar 9 3 7 1 10 3 33 1 11 4 5 ar 12 4 7 1 13 4 38 1 14 5 6 ar 15 5 7 1 16 5 37 1 17 6 7 1 18 6 36 1 19 7 8 1 20 7 11 1 21 7 23 1 22 8 9 1 23 9 10 1 24 9 23 1 25 10 39 1 26 10 40 1 27 10 41 1 28 11 12 1 29 11 16 1 30 12 13 1 31 12 17 1 32 13 14 1 33 13 27 1 34 14 15 1 35 14 26 1 36 15 16 2 37 15 25 1 38 16 24 1 39 17 18 ar 40 17 22 ar 41 18 19 ar 42 18 28 1 43 19 20 ar 44 19 29 1 45 20 21 ar 46 20 30 1 47 21 22 ar 48 21 31 1 49 22 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_2_a 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3885 C.2 1 RES1 0.0000 3 N 1.1602 0.0000 2.0819 N.pl3 1 RES1 0.0000 4 C 2.3284 -0.0583 1.4328 C.2 1 RES1 0.0000 5 C 2.3946 -0.0768 0.0503 C.2 1 RES1 0.0000 6 C 1.2104 -0.0351 -0.6771 C.2 1 RES1 0.0000 7 C -1.2096 -0.0421 2.2217 C.ar 1 RES1 0.0000 8 C -1.1583 -0.8316 3.3890 C.ar 1 RES1 0.0000 9 C -2.2474 -0.8531 4.2617 C.ar 1 RES1 0.0000 10 C -3.3699 -0.0828 3.9903 C.ar 1 RES1 0.0000 11 C -3.4169 0.6933 2.8312 C.ar 1 RES1 0.0000 12 C -2.3449 0.7116 1.9438 C.ar 1 RES1 0.0000 13 RU 0.9859 0.1231 4.1916 RU 1 RES1 0.0000 14 O 2.1632 -1.5392 4.2053 O.3 1 RES1 0.0000 15 C 1.9290 -2.6575 3.5532 C.2 1 RES1 0.0000 16 O 0.9333 -2.8675 2.8754 O.2 1 RES1 0.0000 17 C 0.7401 2.3203 4.1957 C.ar 1 RES1 0.0000 18 C 2.0978 1.9505 4.4477 C.ar 1 RES1 0.0000 19 C 2.4135 1.0806 5.5174 C.ar 1 RES1 0.0000 20 C 1.3756 0.5485 6.3339 C.ar 1 RES1 0.0000 21 C 0.0418 0.8716 6.0441 C.ar 1 RES1 0.0000 22 C -0.2801 1.7708 4.9805 C.ar 1 RES1 0.0000 23 C 3.0262 -3.6826 3.7279 C.3 1 RES1 0.0000 24 H 3.1085 -3.9516 4.7823 H 1 RES1 0.0000 25 H 3.9848 -3.2572 3.4270 H 1 RES1 0.0000 26 H 2.8036 -4.5670 3.1365 H 1 RES1 0.0000 27 H 3.2111 -0.0989 2.0537 H 1 RES1 0.0000 28 H 3.3557 -0.1245 -0.4394 H 1 RES1 0.0000 29 H 1.2303 -0.0487 -1.7578 H 1 RES1 0.0000 30 H -0.9410 -0.0072 -0.5298 H 1 RES1 0.0000 31 H -2.3826 1.3290 1.0566 H 1 RES1 0.0000 32 H -4.2955 1.2869 2.6189 H 1 RES1 0.0000 33 H -4.2175 -0.0989 4.6613 H 1 RES1 0.0000 34 H -2.2198 -1.4922 5.1336 H 1 RES1 0.0000 35 H -0.3841 -1.6184 3.4431 H 1 RES1 0.0000 36 H -0.7554 0.3793 6.5789 H 1 RES1 0.0000 37 H 1.6059 -0.1895 7.0857 H 1 RES1 0.0000 38 H 3.4283 0.7387 5.6502 H 1 RES1 0.0000 39 H 2.8805 2.2897 3.7856 H 1 RES1 0.0000 40 H 0.4966 2.9307 3.3400 H 1 RES1 0.0000 41 H -1.3135 1.9369 4.7188 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 30 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 27 1 10 5 6 1 11 5 28 1 12 6 29 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 13 1 17 8 35 1 18 9 10 ar 19 9 34 1 20 10 11 ar 21 10 33 1 22 11 12 ar 23 11 32 1 24 12 31 1 25 13 14 1 26 13 17 1 27 13 18 1 28 13 19 1 29 13 20 1 30 13 21 1 31 13 22 1 32 14 15 1 33 15 16 2 34 15 23 1 35 17 18 ar 36 17 22 ar 37 17 40 1 38 18 19 ar 39 18 39 1 40 19 20 ar 41 19 38 1 42 20 21 ar 43 20 37 1 44 21 22 ar 45 21 36 1 46 22 41 1 47 23 24 1 48 23 25 1 49 23 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_TS_2a3a 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 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1.9208 4.5114 -0.5711 O.2 1 RES1 0.0000 24 H 4.5946 4.8161 -1.0561 H 1 RES1 0.0000 25 H 4.9638 4.3462 0.6217 H 1 RES1 0.0000 26 H 4.0340 5.8346 0.2619 H 1 RES1 0.0000 27 H 2.1635 2.7575 3.4134 H 1 RES1 0.0000 28 H 1.3405 4.3437 5.1484 H 1 RES1 0.0000 29 H -0.7915 5.5861 4.7128 H 1 RES1 0.0000 30 H -1.9657 5.2256 2.5515 H 1 RES1 0.0000 31 H -3.1187 4.1743 0.9401 H 1 RES1 0.0000 32 H -3.9245 3.6716 -1.3341 H 1 RES1 0.0000 33 H -2.3814 2.7519 -3.0324 H 1 RES1 0.0000 34 H -0.0155 2.3413 -2.4599 H 1 RES1 0.0000 35 H 0.9155 3.5701 -0.4528 H 1 RES1 0.0000 36 H 1.2216 0.0476 -1.8042 H 1 RES1 0.0000 37 H 3.3742 0.0700 -0.5702 H 1 RES1 0.0000 38 H 3.3987 0.0367 1.9246 H 1 RES1 0.0000 39 H 1.2546 0.0852 3.1788 H 1 RES1 0.0000 40 H -0.9290 0.0743 1.9456 H 1 RES1 0.0000 41 H -0.9317 0.0991 -0.5339 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 1 41 1 5 2 3 ar 6 2 7 1 7 2 40 1 8 3 4 ar 9 3 7 1 10 3 39 1 11 4 5 ar 12 4 7 1 13 4 38 1 14 5 6 ar 15 5 7 1 16 5 37 1 17 6 7 1 18 6 36 1 19 7 8 1 20 7 11 1 21 7 18 1 22 8 9 1 23 9 10 1 24 9 23 2 25 10 24 1 26 10 25 1 27 10 26 1 28 11 12 1 29 11 16 1 30 12 13 1 31 12 17 1 32 13 14 1 33 13 30 1 34 14 15 1 35 14 29 1 36 15 16 2 37 15 28 1 38 16 27 1 39 17 18 ar 40 17 22 ar 41 18 19 ar 42 18 35 1 43 19 20 ar 44 19 34 1 45 20 21 ar 46 20 33 1 47 21 22 ar 48 21 32 1 49 22 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_a 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4253 C.3 1 RES1 0.0000 3 C 1.2224 0.0000 2.1279 C.3 1 RES1 0.0000 4 C 2.4637 -0.0710 1.4167 C.3 1 RES1 0.0000 5 C 2.4700 -0.0611 0.0259 C.ar 1 RES1 0.0000 6 C 1.2283 0.0320 -0.6792 C.ar 1 RES1 0.0000 7 RU 1.1684 1.7159 0.7812 RU 1 RES1 0.0000 8 O 1.9571 3.0527 -0.7095 O.3 1 RES1 0.0000 9 C 1.5538 4.0723 -1.2785 C.2 1 RES1 0.0000 10 C 2.3750 4.7777 -2.3064 C.3 1 RES1 0.0000 11 N 1.9745 3.0981 2.1473 N.pl3 1 RES1 0.0000 12 C 1.1293 4.0283 2.6640 C.2 1 RES1 0.0000 13 C 1.6049 4.9840 3.5621 C.2 1 RES1 0.0000 14 C 2.9404 4.9883 3.9224 C.2 1 RES1 0.0000 15 C 3.7969 4.0397 3.3696 C.2 1 RES1 0.0000 16 C 3.2733 3.1172 2.4845 C.2 1 RES1 0.0000 17 C -0.2388 3.9254 2.1727 C.ar 1 RES1 0.0000 18 C -0.4561 2.9192 1.2005 C.ar 1 RES1 0.0000 19 C -1.7457 2.8028 0.6706 C.ar 1 RES1 0.0000 20 C -2.7802 3.6375 1.0921 C.ar 1 RES1 0.0000 21 C -2.5474 4.6143 2.0558 C.ar 1 RES1 0.0000 22 C -1.2771 4.7596 2.5936 C.ar 1 RES1 0.0000 23 O 0.3876 4.6243 -1.0492 O.3 1 RES1 0.0000 24 H 3.3252 4.2707 -2.4443 H 1 RES1 0.0000 25 H 2.5356 5.8100 -1.9904 H 1 RES1 0.0000 26 H 1.8209 4.8115 -3.2462 H 1 RES1 0.0000 27 H 3.8919 2.3652 2.0191 H 1 RES1 0.0000 28 H 4.8477 4.0120 3.6162 H 1 RES1 0.0000 29 H 3.3139 5.7247 4.6203 H 1 RES1 0.0000 30 H 0.9251 5.7184 3.9656 H 1 RES1 0.0000 31 H -1.0997 5.5231 3.3387 H 1 RES1 0.0000 32 H -3.3504 5.2599 2.3817 H 1 RES1 0.0000 33 H -3.7679 3.5245 0.6654 H 1 RES1 0.0000 34 H -1.9523 2.0582 -0.0868 H 1 RES1 0.0000 35 H -0.0998 4.1193 -0.3590 H 1 RES1 0.0000 36 H 1.2375 0.1449 -1.7527 H 1 RES1 0.0000 37 H 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1 RES1 0.0000 6 C 1.2255 -0.0394 -0.6835 C.ar 1 RES1 0.0000 7 RU 1.1581 -1.7128 0.7834 RU 1 RES1 0.0000 8 O 1.9392 -3.2271 -0.5516 O.3 1 RES1 0.0000 9 C 1.4759 -3.7270 -1.5753 C.2 1 RES1 0.0000 10 O 2.0890 -4.7440 -2.1567 O.3 1 RES1 0.0000 11 N 1.8650 -3.0882 2.2130 N.pl3 1 RES1 0.0000 12 C 1.0210 -4.0903 2.5705 C.2 1 RES1 0.0000 13 C 1.4437 -5.0699 3.4709 C.2 1 RES1 0.0000 14 C 2.7216 -5.0204 3.9967 C.2 1 RES1 0.0000 15 C 3.5780 -3.9923 3.6093 C.2 1 RES1 0.0000 16 C 3.1097 -3.0523 2.7123 C.2 1 RES1 0.0000 17 C -0.2864 -4.0234 1.9328 C.ar 1 RES1 0.0000 18 C -0.4662 -2.9556 1.0277 C.ar 1 RES1 0.0000 19 C -1.7044 -2.8455 0.3955 C.ar 1 RES1 0.0000 20 C -2.7289 -3.7551 0.6480 C.ar 1 RES1 0.0000 21 C -2.5339 -4.8061 1.5411 C.ar 1 RES1 0.0000 22 C -1.3129 -4.9399 2.1823 C.ar 1 RES1 0.0000 23 C 0.2318 -3.2961 -2.2693 C.3 1 RES1 0.0000 24 H -1.8862 -2.0460 -0.3101 H 1 RES1 0.0000 25 H -3.6823 -3.6420 0.1486 H 1 RES1 0.0000 26 H -3.3299 -5.5106 1.7364 H 1 RES1 0.0000 27 H -1.1645 -5.7543 2.8782 H 1 RES1 0.0000 28 H 0.7667 -5.8624 3.7496 H 1 RES1 0.0000 29 H 3.0515 -5.7742 4.6980 H 1 RES1 0.0000 30 H 4.5851 -3.9175 3.9911 H 1 RES1 0.0000 31 H 3.7317 -2.2403 2.3679 H 1 RES1 0.0000 32 H -0.9287 -0.0692 1.9686 H 1 RES1 0.0000 33 H -0.9295 -0.0547 -0.5434 H 1 RES1 0.0000 34 H 1.2319 -0.1379 -1.7587 H 1 RES1 0.0000 35 H 3.4002 0.0336 -0.5262 H 1 RES1 0.0000 36 H 3.4001 0.0956 1.9551 H 1 RES1 0.0000 37 H 1.2296 -0.0699 3.1970 H 1 RES1 0.0000 38 H 2.8716 -4.9941 -1.6398 H 1 RES1 0.0000 39 H 0.3512 -3.3806 -3.3483 H 1 RES1 0.0000 40 H -0.5780 -3.9586 -1.9572 H 1 RES1 0.0000 41 H -0.0223 -2.2852 -1.9680 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 ar 3 1 7 1 4 1 33 1 5 2 3 1 6 2 7 1 7 2 32 1 8 3 4 1 9 3 7 1 10 3 37 1 11 4 5 1 12 4 7 1 13 4 36 1 14 5 6 1 15 5 7 1 16 5 35 1 17 6 7 1 18 6 34 1 19 7 8 1 20 7 11 1 21 7 18 1 22 8 9 1 23 9 10 1 24 9 23 1 25 10 38 1 26 11 12 1 27 11 16 1 28 12 13 1 29 12 17 1 30 13 14 1 31 13 28 1 32 14 15 1 33 14 29 1 34 15 16 2 35 15 30 1 36 16 31 1 37 17 18 ar 38 17 22 ar 39 18 19 ar 40 19 20 ar 41 19 24 1 42 20 21 ar 43 20 25 1 44 21 22 ar 45 21 26 1 46 22 27 1 47 23 39 1 48 23 40 1 49 23 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_4_a 33 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4152 C.3 1 RES1 0.0000 3 C 1.2406 0.0000 2.1189 C.3 1 RES1 0.0000 4 C 2.4759 0.1034 1.4115 C.3 1 RES1 0.0000 5 C 2.4758 0.0455 0.0218 C.3 1 RES1 0.0000 6 C 1.2334 -0.0719 -0.6770 C.ar 1 RES1 0.0000 7 RU 1.1587 -1.6980 0.8155 RU 1 RES1 0.0000 8 N 2.1026 -3.2135 1.9413 N.pl3 1 RES1 0.0000 9 C 1.3769 -4.3490 2.1344 C.2 1 RES1 0.0000 10 C 1.9422 -5.4329 2.7989 C.2 1 RES1 0.0000 11 C 3.2460 -5.3544 3.2630 C.2 1 RES1 0.0000 12 C 3.9778 -4.1900 3.0525 C.2 1 RES1 0.0000 13 C 3.3672 -3.1447 2.3856 C.2 1 RES1 0.0000 14 C 0.0238 -4.2909 1.5833 C.ar 1 RES1 0.0000 15 C -0.8766 -5.3515 1.6449 C.ar 1 RES1 0.0000 16 C -2.1450 -5.2166 1.0910 C.ar 1 RES1 0.0000 17 C -2.5130 -4.0248 0.4749 C.ar 1 RES1 0.0000 18 C -1.6149 -2.9614 0.4150 C.ar 1 RES1 0.0000 19 C -0.3315 -3.0721 0.9557 C.ar 1 RES1 0.0000 20 H -1.9233 -2.0454 -0.0702 H 1 RES1 0.0000 21 H -3.5001 -3.9218 0.0447 H 1 RES1 0.0000 22 H -2.8442 -6.0394 1.1417 H 1 RES1 0.0000 23 H -0.6009 -6.2839 2.1179 H 1 RES1 0.0000 24 H 1.3608 -6.3295 2.9477 H 1 RES1 0.0000 25 H 3.6884 -6.1927 3.7831 H 1 RES1 0.0000 26 H 4.9958 -4.0887 3.3968 H 1 RES1 0.0000 27 H 3.8864 -2.2186 2.1910 H 1 RES1 0.0000 28 H -0.9273 -0.0712 1.9622 H 1 RES1 0.0000 29 H -0.9250 -0.0723 -0.5486 H 1 RES1 0.0000 30 H 1.2422 -0.2150 -1.7474 H 1 RES1 0.0000 31 H 3.4043 0.0065 -0.5269 H 1 RES1 0.0000 32 H 3.4063 0.1137 1.9587 H 1 RES1 0.0000 33 H 1.2400 -0.0661 3.1962 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 ar 3 1 7 1 4 1 29 1 5 2 3 1 6 2 7 1 7 2 28 1 8 3 4 1 9 3 7 1 10 3 33 1 11 4 5 1 12 4 7 1 13 4 32 1 14 5 6 1 15 5 7 1 16 5 31 1 17 6 7 1 18 6 30 1 19 7 8 1 20 7 19 1 21 8 9 1 22 8 13 1 23 9 10 1 24 9 14 1 25 10 11 1 26 10 24 1 27 11 12 1 28 11 25 1 29 12 13 2 30 12 26 1 31 13 27 1 32 14 15 ar 33 14 19 ar 34 15 16 ar 35 15 23 1 36 16 17 ar 37 16 22 1 38 17 18 ar 39 17 21 1 40 18 19 ar 41 18 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_a 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3957 C.ar 1 RES1 0.0000 3 C 1.2201 0.0000 2.0821 C.ar 1 RES1 0.0000 4 C 2.4185 -0.0332 1.3789 C.ar 1 RES1 0.0000 5 C 2.4099 -0.0574 -0.0127 C.ar 1 RES1 0.0000 6 C 1.1996 -0.0327 -0.6997 C.ar 1 RES1 0.0000 7 C -1.2741 -0.0261 2.1397 C.2 1 RES1 0.0000 8 N -1.3897 -0.9130 3.1515 N.3 1 RES1 0.0000 9 C -2.5178 -0.9581 3.8752 C.2 1 RES1 0.0000 10 C -3.5921 -0.1258 3.6204 C.2 1 RES1 0.0000 11 C -3.4957 0.7790 2.5700 C.2 1 RES1 0.0000 12 C -2.3280 0.8271 1.8237 C.2 1 RES1 0.0000 13 CU 0.0473 -2.2637 3.4972 CU 1 RES1 0.0000 14 O 0.6911 -1.5986 5.2543 O.3 1 RES1 0.0000 15 C 1.5762 -2.5145 5.2401 C.3 1 RES1 0.0000 16 C 2.5731 -2.6585 6.3396 C.3 1 RES1 0.0000 17 N -0.2791 -3.3232 1.8299 N.pl3 1 RES1 0.0000 18 C -1.4126 -4.0419 1.6799 C.2 1 RES1 0.0000 19 C -1.6937 -4.6747 0.4720 C.2 1 RES1 0.0000 20 C -0.7901 -4.5833 -0.5758 C.2 1 RES1 0.0000 21 C 0.3810 -3.8562 -0.3995 C.2 1 RES1 0.0000 22 C 0.5962 -3.2368 0.8177 C.2 1 RES1 0.0000 23 C -2.3258 -4.1277 2.8358 C.ar 1 RES1 0.0000 24 C -3.6933 -3.9026 2.6704 C.ar 1 RES1 0.0000 25 C -4.5444 -3.9284 3.7679 C.ar 1 RES1 0.0000 26 C -4.0394 -4.1868 5.0391 C.ar 1 RES1 0.0000 27 C -2.6805 -4.4358 5.2086 C.ar 1 RES1 0.0000 28 C -1.8263 -4.4113 4.1125 C.ar 1 RES1 0.0000 29 O 1.5819 -3.2893 4.2289 O.3 1 RES1 0.0000 30 H 1.4753 -2.6345 0.9973 H 1 RES1 0.0000 31 H 1.1130 -3.7604 -1.1871 H 1 RES1 0.0000 32 H -0.9924 -5.0812 -1.5142 H 1 RES1 0.0000 33 H -2.6016 -5.2519 0.3802 H 1 RES1 0.0000 34 H -4.0831 -3.6815 1.6861 H 1 RES1 0.0000 35 H -5.6011 -3.7439 3.6322 H 1 RES1 0.0000 36 H -4.7042 -4.2095 5.8916 H 1 RES1 0.0000 37 H -2.2887 -4.6669 6.1893 H 1 RES1 0.0000 38 H -0.7787 -4.6550 4.2395 H 1 RES1 0.0000 39 H 2.1818 -2.2402 7.2647 H 1 RES1 0.0000 40 H 2.8475 -3.7046 6.4638 H 1 RES1 0.0000 41 H 3.4732 -2.1036 6.0622 H 1 RES1 0.0000 42 H 1.2304 0.0694 3.1628 H 1 RES1 0.0000 43 H 3.3566 -0.0212 1.9161 H 1 RES1 0.0000 44 H 3.3425 -0.0796 -0.5593 H 1 RES1 0.0000 45 H 1.1902 -0.0418 -1.7809 H 1 RES1 0.0000 46 H -0.9404 -0.0016 -0.5342 H 1 RES1 0.0000 47 H -2.5517 -1.7000 4.6601 H 1 RES1 0.0000 48 H -4.4811 -0.1960 4.2287 H 1 RES1 0.0000 49 H -4.3158 1.4456 2.3414 H 1 RES1 0.0000 50 H -2.2075 1.5346 1.0169 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 42 1 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 44 1 12 6 45 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 47 1 19 10 11 1 20 10 48 1 21 11 12 1 22 11 49 1 23 12 50 1 24 13 14 1 25 13 15 1 26 13 17 1 27 13 29 1 28 14 15 1 29 15 16 1 30 15 29 1 31 16 39 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 22 1 36 18 19 1 37 18 23 1 38 19 20 1 39 19 33 1 40 20 21 1 41 20 32 1 42 21 22 2 43 21 31 1 44 22 30 1 45 23 24 ar 46 23 28 ar 47 24 25 ar 48 24 34 1 49 25 26 ar 50 25 35 1 51 26 27 ar 52 26 36 1 53 27 28 ar 54 27 37 1 55 28 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_b 50 53 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3956 C.ar 1 RES1 0.0000 3 C 1.2239 0.0000 2.0818 C.ar 1 RES1 0.0000 4 C 2.4237 -0.0296 1.3791 C.ar 1 RES1 0.0000 5 C 2.4119 -0.0380 -0.0101 C.ar 1 RES1 0.0000 6 C 1.1998 -0.0153 -0.6957 C.ar 1 RES1 0.0000 7 C -1.2635 0.0141 2.1545 C.2 1 RES1 0.0000 8 N -1.3461 -0.8153 3.2195 N.3 1 RES1 0.0000 9 C -2.4361 -0.8002 4.0044 C.2 1 RES1 0.0000 10 C -3.5142 0.0240 3.7390 C.2 1 RES1 0.0000 11 C -3.4605 0.8547 2.6250 C.2 1 RES1 0.0000 12 C -2.3239 0.8529 1.8295 C.2 1 RES1 0.0000 13 CU 0.0673 -2.1379 3.4813 CU 1 RES1 0.0000 14 O -0.2885 -2.5495 5.2740 O.3 1 RES1 0.0000 15 C -0.4894 -3.7539 5.8019 C.2 1 RES1 0.0000 16 O -0.2523 -3.9618 6.9678 O.2 1 RES1 0.0000 17 N 1.6060 -3.3128 3.2347 N.3 1 RES1 0.0000 18 C 1.8940 -3.8505 2.0267 C.2 1 RES1 0.0000 19 C 3.0789 -4.5579 1.8410 C.2 1 RES1 0.0000 20 C 3.9538 -4.7275 2.9029 C.2 1 RES1 0.0000 21 C 3.6283 -4.1933 4.1449 C.2 1 RES1 0.0000 22 C 2.4448 -3.4920 4.2722 C.2 1 RES1 0.0000 23 C 0.9111 -3.6854 0.9400 C.ar 1 RES1 0.0000 24 C -0.4588 -3.8488 1.1875 C.ar 1 RES1 0.0000 25 C -1.3825 -3.6971 0.1607 C.ar 1 RES1 0.0000 26 C -0.9485 -3.3993 -1.1264 C.ar 1 RES1 0.0000 27 C 0.4116 -3.2578 -1.3835 C.ar 1 RES1 0.0000 28 C 1.3360 -3.3974 -0.3584 C.ar 1 RES1 0.0000 29 C -1.0308 -4.8194 4.8678 C.3 1 RES1 0.0000 30 H 2.1321 -3.0564 5.2106 H 1 RES1 0.0000 31 H 4.2729 -4.3155 5.0023 H 1 RES1 0.0000 32 H 4.8705 -5.2850 2.7684 H 1 RES1 0.0000 33 H 3.2832 -4.9928 0.8743 H 1 RES1 0.0000 34 H 2.3897 -3.2612 -0.5567 H 1 RES1 0.0000 35 H 0.7521 -3.0314 -2.3843 H 1 RES1 0.0000 36 H -1.6653 -3.2953 -1.9292 H 1 RES1 0.0000 37 H -2.4350 -3.8450 0.3594 H 1 RES1 0.0000 38 H -0.7979 -4.1752 2.1624 H 1 RES1 0.0000 39 H 1.2404 0.1211 3.1589 H 1 RES1 0.0000 40 H 3.3613 -0.0094 1.9169 H 1 RES1 0.0000 41 H 3.3432 -0.0449 -0.5593 H 1 RES1 0.0000 42 H 1.1912 -0.0197 -1.7765 H 1 RES1 0.0000 43 H -0.9396 -0.0108 -0.5343 H 1 RES1 0.0000 44 H -2.4073 -1.4693 4.8516 H 1 RES1 0.0000 45 H -4.3731 0.0101 4.3931 H 1 RES1 0.0000 46 H -4.2877 1.5101 2.3896 H 1 RES1 0.0000 47 H -2.2324 1.5131 0.9801 H 1 RES1 0.0000 48 H -1.3665 -5.6803 5.4408 H 1 RES1 0.0000 49 H -1.8556 -4.4257 4.2694 H 1 RES1 0.0000 50 H -0.2397 -5.1386 4.1850 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 43 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 39 1 8 4 5 ar 9 4 40 1 10 5 6 ar 11 5 41 1 12 6 42 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 44 1 19 10 11 1 20 10 45 1 21 11 12 1 22 11 46 1 23 12 47 1 24 13 14 1 25 13 17 1 26 14 15 1 27 15 16 2 28 15 29 1 29 17 18 1 30 17 22 1 31 18 19 1 32 18 23 1 33 19 20 1 34 19 33 1 35 20 21 1 36 20 32 1 37 21 22 2 38 21 31 1 39 22 30 1 40 23 24 ar 41 23 28 ar 42 24 25 ar 43 24 38 1 44 25 26 ar 45 25 37 1 46 26 27 ar 47 26 36 1 48 27 28 ar 49 27 35 1 50 28 34 1 51 29 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_TS_1a3b 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3968 C.ar 1 RES1 0.0000 3 C 1.2221 0.0000 2.0795 C.ar 1 RES1 0.0000 4 C 2.4220 -0.0498 1.3783 C.ar 1 RES1 0.0000 5 C 2.4117 -0.0655 -0.0116 C.ar 1 RES1 0.0000 6 C 1.1992 -0.0273 -0.6982 C.ar 1 RES1 0.0000 7 C -1.2666 -0.0475 2.1461 C.2 1 RES1 0.0000 8 N -1.3246 -0.8796 3.2130 N.3 1 RES1 0.0000 9 C -2.4608 -0.9561 3.9244 C.2 1 RES1 0.0000 10 C -3.5848 -0.2143 3.6119 C.2 1 RES1 0.0000 11 C -3.5394 0.6354 2.5129 C.2 1 RES1 0.0000 12 C -2.3699 0.7159 1.7744 C.2 1 RES1 0.0000 13 CU 0.2389 -2.1010 3.5202 CU 1 RES1 0.0000 14 O 2.0656 -2.3955 3.9772 O.3 1 RES1 0.0000 15 C 2.4704 -3.5116 4.4246 C.2 1 RES1 0.0000 16 C 3.9429 -3.7016 4.6418 C.3 1 RES1 0.0000 17 N -0.0800 -3.3950 1.8081 N.pl3 1 RES1 0.0000 18 C -1.0194 -4.3160 2.1005 C.2 1 RES1 0.0000 19 C -1.4031 -5.2683 1.1571 C.2 1 RES1 0.0000 20 C -0.8037 -5.2618 -0.0935 C.2 1 RES1 0.0000 21 C 0.1683 -4.3091 -0.3791 C.2 1 RES1 0.0000 22 C 0.5004 -3.3929 0.6075 C.2 1 RES1 0.0000 23 C -1.5795 -4.2550 3.4680 C.ar 1 RES1 0.0000 24 C -0.7924 -3.6872 4.4957 C.ar 1 RES1 0.0000 25 C -1.3263 -3.6069 5.7862 C.ar 1 RES1 0.0000 26 C -2.6079 -4.0725 6.0637 C.ar 1 RES1 0.0000 27 C -3.3746 -4.6237 5.0399 C.ar 1 RES1 0.0000 28 C -2.8632 -4.7212 3.7502 C.ar 1 RES1 0.0000 29 O 1.6924 -4.4787 4.6742 O.3 1 RES1 0.0000 30 H 4.1181 -4.4546 5.4065 H 1 RES1 0.0000 31 H 4.4120 -2.7555 4.9036 H 1 RES1 0.0000 32 H 4.3791 -4.0539 3.7035 H 1 RES1 0.0000 33 H 1.2421 -2.6239 0.4383 H 1 RES1 0.0000 34 H 0.6588 -4.2755 -1.3407 H 1 RES1 0.0000 35 H -1.0841 -5.9984 -0.8339 H 1 RES1 0.0000 36 H -2.1393 -6.0153 1.4132 H 1 RES1 0.0000 37 H -3.4755 -5.1398 2.9631 H 1 RES1 0.0000 38 H -4.3745 -4.9802 5.2464 H 1 RES1 0.0000 39 H -3.0039 -4.0165 7.0687 H 1 RES1 0.0000 40 H -0.7220 -3.2037 6.5895 H 1 RES1 0.0000 41 H 0.5361 -4.0730 4.5374 H 1 RES1 0.0000 42 H -2.4571 -1.6490 4.7511 H 1 RES1 0.0000 43 H -4.4736 -0.3093 4.2175 H 1 RES1 0.0000 44 H -4.3996 1.2312 2.2404 H 1 RES1 0.0000 45 H -2.2881 1.3784 0.9258 H 1 RES1 0.0000 46 H 1.2459 0.1221 3.1569 H 1 RES1 0.0000 47 H 3.3572 -0.0531 1.9195 H 1 RES1 0.0000 48 H 3.3430 -0.0929 -0.5599 H 1 RES1 0.0000 49 H 1.1898 -0.0325 -1.7793 H 1 RES1 0.0000 50 H -0.9396 -0.0089 -0.5350 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 46 1 8 4 5 ar 9 4 47 1 10 5 6 ar 11 5 48 1 12 6 49 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 42 1 19 10 11 1 20 10 43 1 21 11 12 1 22 11 44 1 23 12 45 1 24 13 14 1 25 13 17 1 26 13 24 1 27 14 15 1 28 15 16 1 29 15 29 1 30 16 30 1 31 16 31 1 32 16 32 1 33 17 18 1 34 17 22 1 35 18 19 1 36 18 23 1 37 19 20 1 38 19 36 1 39 20 21 1 40 20 35 1 41 21 22 2 42 21 34 1 43 22 33 1 44 23 24 ar 45 23 28 ar 46 24 25 ar 47 25 26 ar 48 25 40 1 49 26 27 ar 50 26 39 1 51 27 28 ar 52 27 38 1 53 28 37 1 54 29 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_3_b 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3970 C.2 1 RES1 0.0000 3 N 1.1774 0.0000 2.0652 N.pl3 1 RES1 0.0000 4 C 2.3386 -0.0291 1.4026 C.2 1 RES1 0.0000 5 C 2.4008 -0.0398 0.0215 C.2 1 RES1 0.0000 6 C 1.2014 -0.0174 -0.6873 C.2 1 RES1 0.0000 7 C -1.1955 -0.0247 2.2500 C.ar 1 RES1 0.0000 8 C -0.9781 -0.0602 3.6421 C.ar 1 RES1 0.0000 9 C -2.0784 -0.1506 4.4841 C.ar 1 RES1 0.0000 10 C -3.3753 -0.1753 3.9673 C.ar 1 RES1 0.0000 11 C -3.5810 -0.1169 2.5928 C.ar 1 RES1 0.0000 12 C -2.4939 -0.0472 1.7326 C.ar 1 RES1 0.0000 13 CU 0.9387 0.0412 4.0622 CU 1 RES1 0.0000 14 O 2.7983 1.1428 4.2769 O.3 1 RES1 0.0000 15 C 2.9640 2.2845 3.8655 C.2 1 RES1 0.0000 16 C 1.9502 3.0854 3.1137 C.3 1 RES1 0.0000 17 N 1.0446 -0.3372 6.0395 N.3 1 RES1 0.0000 18 C 1.9620 -1.2089 6.5099 C.2 1 RES1 0.0000 19 C 2.1643 -1.3546 7.8816 C.2 1 RES1 0.0000 20 C 1.4105 -0.6054 8.7707 C.2 1 RES1 0.0000 21 C 0.4610 0.2806 8.2734 C.2 1 RES1 0.0000 22 C 0.3125 0.3824 6.9023 C.2 1 RES1 0.0000 23 C 2.7390 -1.9881 5.5265 C.ar 1 RES1 0.0000 24 C 2.1029 -2.6056 4.4439 C.ar 1 RES1 0.0000 25 C 2.8459 -3.3060 3.5013 C.ar 1 RES1 0.0000 26 C 4.2272 -3.4022 3.6337 C.ar 1 RES1 0.0000 27 C 4.8637 -2.8066 4.7196 C.ar 1 RES1 0.0000 28 C 4.1240 -2.1071 5.6636 C.ar 1 RES1 0.0000 29 O 4.1159 2.9197 4.0363 O.3 1 RES1 0.0000 30 H -1.9488 -0.2143 5.5571 H 1 RES1 0.0000 31 H -4.2225 -0.2444 4.6371 H 1 RES1 0.0000 32 H -4.5850 -0.1349 2.1924 H 1 RES1 0.0000 33 H -2.6661 -0.0162 0.6652 H 1 RES1 0.0000 34 H -0.9355 0.0065 -0.5371 H 1 RES1 0.0000 35 H 1.2060 -0.0199 -1.7687 H 1 RES1 0.0000 36 H 3.3562 -0.0673 -0.4808 H 1 RES1 0.0000 37 H 3.2305 -0.0480 2.0133 H 1 RES1 0.0000 38 H 1.0239 -2.5730 4.3632 H 1 RES1 0.0000 39 H 2.3435 -3.7914 2.6760 H 1 RES1 0.0000 40 H 4.8046 -3.9513 2.9029 H 1 RES1 0.0000 41 H 5.9365 -2.8870 4.8294 H 1 RES1 0.0000 42 H 4.6201 -1.6320 6.4993 H 1 RES1 0.0000 43 H -0.4033 1.0601 6.4596 H 1 RES1 0.0000 44 H -0.1508 0.8821 8.9291 H 1 RES1 0.0000 45 H 1.5535 -0.7173 9.8366 H 1 RES1 0.0000 46 H 2.8943 -2.0693 8.2312 H 1 RES1 0.0000 47 H 2.0321 4.1420 3.3617 H 1 RES1 0.0000 48 H 2.1540 2.9712 2.0460 H 1 RES1 0.0000 49 H 0.9492 2.7108 3.3149 H 1 RES1 0.0000 50 H 4.7355 2.3401 4.5074 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 34 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 37 1 10 5 6 1 11 5 36 1 12 6 35 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 13 1 17 9 10 ar 18 9 30 1 19 10 11 ar 20 10 31 1 21 11 12 ar 22 11 32 1 23 12 33 1 24 13 14 1 25 13 17 1 26 14 15 1 27 15 16 1 28 15 29 1 29 16 47 1 30 16 48 1 31 16 49 1 32 17 18 1 33 17 22 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 46 1 38 20 21 1 39 20 45 1 40 21 22 2 41 21 44 1 42 22 43 1 43 23 24 ar 44 23 28 ar 45 24 25 ar 46 24 38 1 47 25 26 ar 48 25 39 1 49 26 27 ar 50 26 40 1 51 27 28 ar 52 27 41 1 53 28 42 1 54 29 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_4_a 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4016 C.ar 1 RES1 0.0000 3 C 1.2176 0.0000 2.0867 C.ar 1 RES1 0.0000 4 C 2.4144 0.0223 1.3819 C.ar 1 RES1 0.0000 5 C 2.4079 0.0349 -0.0112 C.ar 1 RES1 0.0000 6 C 1.2004 0.0179 -0.7010 C.ar 1 RES1 0.0000 7 C -1.2765 0.0247 2.1446 C.2 1 RES1 0.0000 8 N -2.1859 0.9535 1.7668 N.3 1 RES1 0.0000 9 C -3.3677 1.0239 2.4023 C.2 1 RES1 0.0000 10 C -3.6974 0.1762 3.4433 C.2 1 RES1 0.0000 11 C -2.7653 -0.7727 3.8490 C.2 1 RES1 0.0000 12 C -1.5443 -0.8467 3.1951 C.2 1 RES1 0.0000 13 CU -1.6198 2.3054 0.4567 CU 1 RES1 0.0000 14 N -0.4181 3.5903 -0.3939 N.pl3 1 RES1 0.0000 15 C -1.0817 4.5717 -1.0544 C.2 1 RES1 0.0000 16 C -0.3616 5.5936 -1.6709 C.2 1 RES1 0.0000 17 C 1.0223 5.5951 -1.6044 C.2 1 RES1 0.0000 18 C 1.6826 4.5742 -0.9258 C.2 1 RES1 0.0000 19 C 0.9199 3.5856 -0.3324 C.2 1 RES1 0.0000 20 C -2.5441 4.4330 -1.0580 C.ar 1 RES1 0.0000 21 C -3.3992 5.3223 -1.7135 C.ar 1 RES1 0.0000 22 C -4.7707 5.1026 -1.7003 C.ar 1 RES1 0.0000 23 C -5.2957 3.9950 -1.0437 C.ar 1 RES1 0.0000 24 C -4.4461 3.1033 -0.3824 C.ar 1 RES1 0.0000 25 C -3.0803 3.3245 -0.3793 C.ar 1 RES1 0.0000 26 H -4.8754 2.2387 0.1083 H 1 RES1 0.0000 27 H -6.3634 3.8200 -1.0462 H 1 RES1 0.0000 28 H -5.4298 5.7921 -2.2090 H 1 RES1 0.0000 29 H -3.0044 6.1816 -2.2384 H 1 RES1 0.0000 30 H -0.8848 6.3767 -2.1970 H 1 RES1 0.0000 31 H 1.5850 6.3862 -2.0806 H 1 RES1 0.0000 32 H 2.7595 4.5427 -0.8574 H 1 RES1 0.0000 33 H 1.3717 2.7587 0.1984 H 1 RES1 0.0000 34 H -0.9367 -0.0727 -0.5391 H 1 RES1 0.0000 35 H 1.1908 0.0005 -1.7819 H 1 RES1 0.0000 36 H 3.3419 0.0437 -0.5557 H 1 RES1 0.0000 37 H 3.3526 0.0302 1.9191 H 1 RES1 0.0000 38 H 1.2227 0.0027 3.1683 H 1 RES1 0.0000 39 H -4.0396 1.7978 2.0623 H 1 RES1 0.0000 40 H -4.6582 0.2675 3.9273 H 1 RES1 0.0000 41 H -2.9900 -1.4500 4.6614 H 1 RES1 0.0000 42 H -0.8031 -1.5813 3.4724 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 34 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 36 1 12 6 35 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 39 1 19 10 11 1 20 10 40 1 21 11 12 1 22 11 41 1 23 12 42 1 24 13 14 1 25 13 25 1 26 14 15 1 27 14 19 1 28 15 16 1 29 15 20 1 30 16 17 1 31 16 30 1 32 17 18 1 33 17 31 1 34 18 19 2 35 18 32 1 36 19 33 1 37 20 21 ar 38 20 25 ar 39 21 22 ar 40 21 29 1 41 22 23 ar 42 22 28 1 43 23 24 ar 44 23 27 1 45 24 25 ar 46 24 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_5_a 29 33 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3915 C.ar 1 RES1 0.0000 3 C 1.2316 0.0000 2.0856 C.ar 1 RES1 0.0000 4 C 2.4369 -0.0420 1.3803 C.ar 1 RES1 0.0000 5 C 2.4213 -0.0688 -0.0067 C.ar 1 RES1 0.0000 6 C 1.2067 -0.0277 -0.6914 C.ar 1 RES1 0.0000 7 C -1.2411 -0.1522 2.1682 C.2 1 RES1 0.0000 8 C -2.4341 0.5116 1.9225 C.2 1 RES1 0.0000 9 C -3.5293 0.2427 2.7341 C.2 1 RES1 0.0000 10 C -3.4132 -0.6848 3.7652 C.2 1 RES1 0.0000 11 C -2.2004 -1.3245 3.9525 C.2 1 RES1 0.0000 12 N -1.1454 -1.0576 3.1692 N.pl3 1 RES1 0.0000 13 CU 0.5742 -1.9537 3.2451 CU 1 RES1 0.0000 14 O 0.3573 -3.5429 4.4164 O.3 1 RES1 0.0000 15 C 1.5840 -3.7971 4.1849 C.3 1 RES1 0.0000 16 C 2.2745 -4.9854 4.7479 C.3 1 RES1 0.0000 17 O 2.1867 -2.9688 3.4157 O.3 1 RES1 0.0000 18 H -2.0480 -2.0722 4.7183 H 1 RES1 0.0000 19 H -4.2476 -0.9166 4.4099 H 1 RES1 0.0000 20 H -4.4666 0.7548 2.5660 H 1 RES1 0.0000 21 H -2.4904 1.2339 1.1217 H 1 RES1 0.0000 22 H -0.9377 -0.0195 -0.5379 H 1 RES1 0.0000 23 H 1.2000 -0.0383 -1.7725 H 1 RES1 0.0000 24 H 3.3502 -0.1031 -0.5580 H 1 RES1 0.0000 25 H 3.3736 -0.0284 1.9190 H 1 RES1 0.0000 26 H 1.2535 0.2426 3.1467 H 1 RES1 0.0000 27 H 1.7154 -5.3892 5.5888 H 1 RES1 0.0000 28 H 2.3419 -5.7450 3.9646 H 1 RES1 0.0000 29 H 3.2895 -4.7183 5.0401 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 22 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 3 26 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 24 1 13 6 23 1 14 7 8 1 15 7 12 1 16 8 9 1 17 8 21 1 18 9 10 1 19 9 20 1 20 10 11 2 21 10 19 1 22 11 12 1 23 11 18 1 24 12 13 1 25 13 14 1 26 13 15 1 27 13 17 1 28 14 15 1 29 15 16 1 30 15 17 1 31 16 27 1 32 16 28 1 33 16 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_a 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3953 C.ar 1 RES1 0.0000 3 C 1.2178 0.0000 2.0817 C.ar 1 RES1 0.0000 4 C 2.4152 -0.0130 1.3794 C.ar 1 RES1 0.0000 5 C 2.4083 -0.0306 -0.0125 C.ar 1 RES1 0.0000 6 C 1.1991 -0.0238 -0.7004 C.ar 1 RES1 0.0000 7 C -1.2764 0.0351 2.1328 C.2 1 RES1 0.0000 8 N -1.4768 -0.8239 3.1574 N.3 1 RES1 0.0000 9 C -2.6048 -0.7479 3.8846 C.2 1 RES1 0.0000 10 C -3.6041 0.1624 3.6077 C.2 1 RES1 0.0000 11 C -3.4344 1.0270 2.5338 C.2 1 RES1 0.0000 12 C -2.2624 0.9627 1.7998 C.2 1 RES1 0.0000 13 PD -0.2251 -2.3788 3.6296 PD 1 RES1 0.0000 14 O 1.0001 -3.7393 4.5463 O.3 1 RES1 0.0000 15 C 0.8808 -3.1001 5.6468 C.3 1 RES1 0.0000 16 C 1.5886 -3.5262 6.8818 C.3 1 RES1 0.0000 17 N -0.2790 -3.0774 1.7023 N.pl3 1 RES1 0.0000 18 C -1.4115 -3.3231 1.0060 C.2 1 RES1 0.0000 19 C -1.3383 -3.6519 -0.3470 C.2 1 RES1 0.0000 20 C -0.1080 -3.7561 -0.9729 C.2 1 RES1 0.0000 21 C 1.0456 -3.5377 -0.2302 C.2 1 RES1 0.0000 22 C 0.9171 -3.1992 1.1011 C.2 1 RES1 0.0000 23 C -2.7134 -3.2700 1.6960 C.ar 1 RES1 0.0000 24 C -3.7794 -2.5748 1.1237 C.ar 1 RES1 0.0000 25 C -5.0109 -2.5300 1.7647 C.ar 1 RES1 0.0000 26 C -5.1923 -3.1935 2.9739 C.ar 1 RES1 0.0000 27 C -4.1377 -3.9032 3.5412 C.ar 1 RES1 0.0000 28 C -2.9031 -3.9408 2.9077 C.ar 1 RES1 0.0000 29 O 0.1351 -2.0623 5.6210 O.3 1 RES1 0.0000 30 H 1.7788 -2.9935 1.7169 H 1 RES1 0.0000 31 H 2.0288 -3.6166 -0.6680 H 1 RES1 0.0000 32 H -0.0487 -4.0196 -2.0199 H 1 RES1 0.0000 33 H -2.2555 -3.8540 -0.8792 H 1 RES1 0.0000 34 H -3.6369 -2.0550 0.1859 H 1 RES1 0.0000 35 H -5.8287 -1.9806 1.3193 H 1 RES1 0.0000 36 H -6.1546 -3.1679 3.4665 H 1 RES1 0.0000 37 H -4.2811 -4.4397 4.4691 H 1 RES1 0.0000 38 H -2.0900 -4.5097 3.3372 H 1 RES1 0.0000 39 H 1.7661 -4.6000 6.8607 H 1 RES1 0.0000 40 H 2.5543 -3.0153 6.9226 H 1 RES1 0.0000 41 H 1.0130 -3.2392 7.7604 H 1 RES1 0.0000 42 H 1.2229 0.0347 3.1625 H 1 RES1 0.0000 43 H 3.3531 0.0056 1.9173 H 1 RES1 0.0000 44 H 3.3418 -0.0374 -0.5583 H 1 RES1 0.0000 45 H 1.1898 -0.0338 -1.7816 H 1 RES1 0.0000 46 H -0.9404 -0.0001 -0.5344 H 1 RES1 0.0000 47 H -2.6974 -1.4597 4.6900 H 1 RES1 0.0000 48 H -4.4939 0.1795 4.2181 H 1 RES1 0.0000 49 H -4.1968 1.7513 2.2827 H 1 RES1 0.0000 50 H -2.0753 1.6451 0.9844 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 42 1 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 44 1 12 6 45 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 47 1 19 10 11 1 20 10 48 1 21 11 12 1 22 11 49 1 23 12 50 1 24 13 14 1 25 13 15 1 26 13 17 1 27 13 29 1 28 14 15 1 29 15 16 1 30 15 29 1 31 16 39 1 32 16 40 1 33 16 41 1 34 17 18 1 35 17 22 1 36 18 19 1 37 18 23 1 38 19 20 1 39 19 33 1 40 20 21 1 41 20 32 1 42 21 22 2 43 21 31 1 44 22 30 1 45 23 24 ar 46 23 28 ar 47 24 25 ar 48 24 34 1 49 25 26 ar 50 25 35 1 51 26 27 ar 52 26 36 1 53 27 28 ar 54 27 37 1 55 28 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_b 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3829 C.2 1 RES1 0.0000 3 N 1.1493 0.0000 2.0849 N.3 1 RES1 0.0000 4 C 2.3367 0.0113 1.4699 C.2 1 RES1 0.0000 5 C 2.4045 -0.0140 0.0842 C.2 1 RES1 0.0000 6 C 1.2275 -0.0199 -0.6558 C.2 1 RES1 0.0000 7 C -1.1807 0.0655 2.2754 C.ar 1 RES1 0.0000 8 C -1.2953 -0.8714 3.3328 C.ar 1 RES1 0.0000 9 C -2.3773 -0.7747 4.2265 C.ar 1 RES1 0.0000 10 C -3.3100 0.2309 4.0795 C.ar 1 RES1 0.0000 11 C -3.1952 1.1464 3.0265 C.ar 1 RES1 0.0000 12 C -2.1417 1.0721 2.1344 C.ar 1 RES1 0.0000 13 PD 0.6408 0.3104 4.0260 PD 1 RES1 0.0000 14 O 2.4746 0.9660 4.4352 O.3 1 RES1 0.0000 15 C 3.5105 0.1491 4.6188 C.2 1 RES1 0.0000 16 O 4.5960 0.4341 4.1661 O.2 1 RES1 0.0000 17 N 0.0066 0.7169 5.9426 N.pl3 1 RES1 0.0000 18 C -0.6605 1.8522 6.2533 C.2 1 RES1 0.0000 19 C -1.1470 2.0395 7.5483 C.2 1 RES1 0.0000 20 C -0.9397 1.0770 8.5204 C.2 1 RES1 0.0000 21 C -0.2376 -0.0754 8.1857 C.2 1 RES1 0.0000 22 C 0.2168 -0.2138 6.8896 C.2 1 RES1 0.0000 23 C -0.8787 2.8826 5.2185 C.ar 1 RES1 0.0000 24 C -2.1498 3.4457 5.0751 C.ar 1 RES1 0.0000 25 C -2.3851 4.4141 4.1090 C.ar 1 RES1 0.0000 26 C -1.3491 4.8370 3.2816 C.ar 1 RES1 0.0000 27 C -0.0744 4.3012 3.4376 C.ar 1 RES1 0.0000 28 C 0.1667 3.3321 4.4038 C.ar 1 RES1 0.0000 29 C 3.2711 -1.1053 5.4354 C.3 1 RES1 0.0000 30 H 2.4442 -1.6850 5.0174 H 1 RES1 0.0000 31 H 3.0038 -0.8231 6.4551 H 1 RES1 0.0000 32 H 4.1727 -1.7122 5.4530 H 1 RES1 0.0000 33 H 3.2158 0.0679 2.0960 H 1 RES1 0.0000 34 H 3.3703 -0.0173 -0.3986 H 1 RES1 0.0000 35 H 1.2644 -0.0331 -1.7362 H 1 RES1 0.0000 36 H -0.9345 0.0080 -0.5417 H 1 RES1 0.0000 37 H -2.0378 1.8024 1.3449 H 1 RES1 0.0000 38 H -3.9292 1.9311 2.9169 H 1 RES1 0.0000 39 H -4.1412 0.3040 4.7665 H 1 RES1 0.0000 40 H -2.4803 -1.5081 5.0138 H 1 RES1 0.0000 41 H -0.6981 -1.7755 3.3196 H 1 RES1 0.0000 42 H 1.1699 2.9571 4.5489 H 1 RES1 0.0000 43 H 0.7423 4.6536 2.8228 H 1 RES1 0.0000 44 H -1.5300 5.5964 2.5332 H 1 RES1 0.0000 45 H -3.3735 4.8401 4.0034 H 1 RES1 0.0000 46 H -2.9574 3.1080 5.7101 H 1 RES1 0.0000 47 H 0.7639 -1.0898 6.5780 H 1 RES1 0.0000 48 H -0.0406 -0.8530 8.9085 H 1 RES1 0.0000 49 H -1.3070 1.2273 9.5261 H 1 RES1 0.0000 50 H -1.6624 2.9602 7.7763 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 36 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 33 1 10 5 6 1 11 5 34 1 12 6 35 1 13 7 8 ar 14 7 12 ar 15 7 13 1 16 8 9 ar 17 8 13 1 18 8 41 1 19 9 10 ar 20 9 40 1 21 10 11 ar 22 10 39 1 23 11 12 ar 24 11 38 1 25 12 37 1 26 13 14 1 27 13 17 1 28 14 15 1 29 15 16 2 30 15 29 1 31 17 18 1 32 17 22 1 33 18 19 1 34 18 23 1 35 19 20 1 36 19 50 1 37 20 21 1 38 20 49 1 39 21 22 2 40 21 48 1 41 22 47 1 42 23 24 ar 43 23 28 ar 44 24 25 ar 45 24 46 1 46 25 26 ar 47 25 45 1 48 26 27 ar 49 26 44 1 50 27 28 ar 51 27 43 1 52 28 42 1 53 29 30 1 54 29 31 1 55 29 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_2_a 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3845 C.2 1 RES1 0.0000 3 N 1.1510 0.0000 2.0833 N.3 1 RES1 0.0000 4 C 2.3330 -0.0172 1.4632 C.2 1 RES1 0.0000 5 C 2.4032 -0.0470 0.0797 C.2 1 RES1 0.0000 6 C 1.2245 -0.0294 -0.6583 C.2 1 RES1 0.0000 7 C -1.1833 0.0352 2.2682 C.ar 1 RES1 0.0000 8 C -1.2277 -0.8489 3.3746 C.ar 1 RES1 0.0000 9 C -2.3125 -0.7893 4.2657 C.ar 1 RES1 0.0000 10 C -3.3262 0.1230 4.0593 C.ar 1 RES1 0.0000 11 C -3.2857 0.9795 2.9534 C.ar 1 RES1 0.0000 12 C -2.2227 0.9479 2.0705 C.ar 1 RES1 0.0000 13 PD 0.7008 0.3820 4.0177 PD 1 RES1 0.0000 14 O 2.5928 0.8018 4.5351 O.3 1 RES1 0.0000 15 C 3.0992 1.9155 4.0442 C.2 1 RES1 0.0000 16 O 2.5185 2.6536 3.2658 O.2 1 RES1 0.0000 17 N 0.1881 0.8276 5.9587 N.pl3 1 RES1 0.0000 18 C -0.7138 1.7619 6.3399 C.2 1 RES1 0.0000 19 C -1.0251 1.9031 7.6953 C.2 1 RES1 0.0000 20 C -0.4089 1.1101 8.6461 C.2 1 RES1 0.0000 21 C 0.5420 0.1832 8.2350 C.2 1 RES1 0.0000 22 C 0.8152 0.0805 6.8863 C.2 1 RES1 0.0000 23 C -1.3391 2.6546 5.3442 C.ar 1 RES1 0.0000 24 C -0.5951 3.2258 4.3073 C.ar 1 RES1 0.0000 25 C -1.1978 4.1070 3.4175 C.ar 1 RES1 0.0000 26 C -2.5387 4.4443 3.5603 C.ar 1 RES1 0.0000 27 C -3.2810 3.8968 4.6036 C.ar 1 RES1 0.0000 28 C -2.6855 3.0109 5.4887 C.ar 1 RES1 0.0000 29 C 4.4962 2.1919 4.5597 C.3 1 RES1 0.0000 30 H 3.2054 0.0030 2.0973 H 1 RES1 0.0000 31 H 3.3675 -0.0716 -0.4053 H 1 RES1 0.0000 32 H 1.2592 -0.0409 -1.7387 H 1 RES1 0.0000 33 H -0.9353 0.0096 -0.5399 H 1 RES1 0.0000 34 H -2.1753 1.6409 1.2430 H 1 RES1 0.0000 35 H -4.0811 1.6938 2.8023 H 1 RES1 0.0000 36 H -4.1615 0.1709 4.7431 H 1 RES1 0.0000 37 H -2.3545 -1.4813 5.0949 H 1 RES1 0.0000 38 H -0.5689 -1.7093 3.4044 H 1 RES1 0.0000 39 H 1.5601 -0.6059 6.5127 H 1 RES1 0.0000 40 H 1.0699 -0.4436 8.9378 H 1 RES1 0.0000 41 H -0.6478 1.2291 9.6939 H 1 RES1 0.0000 42 H -1.7292 2.6677 7.9852 H 1 RES1 0.0000 43 H -3.2701 2.5773 6.2885 H 1 RES1 0.0000 44 H -4.3224 4.1609 4.7274 H 1 RES1 0.0000 45 H -3.0003 5.1424 2.8753 H 1 RES1 0.0000 46 H -0.6023 4.5492 2.6307 H 1 RES1 0.0000 47 H 5.0955 1.2820 4.5738 H 1 RES1 0.0000 48 H 4.4236 2.5543 5.5874 H 1 RES1 0.0000 49 H 4.9653 2.9557 3.9442 H 1 RES1 0.0000 50 H 0.4631 3.0323 4.2050 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 33 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 30 1 10 5 6 1 11 5 31 1 12 6 32 1 13 7 8 ar 14 7 12 ar 15 7 13 1 16 8 9 ar 17 8 13 1 18 8 38 1 19 9 10 ar 20 9 37 1 21 10 11 ar 22 10 36 1 23 11 12 ar 24 11 35 1 25 12 34 1 26 13 14 1 27 13 17 1 28 14 15 1 29 15 16 2 30 15 29 1 31 17 18 1 32 17 22 1 33 18 19 1 34 18 23 1 35 19 20 1 36 19 42 1 37 20 21 1 38 20 41 1 39 21 22 2 40 21 40 1 41 22 39 1 42 23 24 ar 43 23 28 ar 44 24 25 ar 45 24 50 1 46 25 26 ar 47 25 46 1 48 26 27 ar 49 26 45 1 50 27 28 ar 51 27 44 1 52 28 43 1 53 29 47 1 54 29 48 1 55 29 49 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_TS_2a3a 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3926 C.ar 1 RES1 0.0000 3 C 1.2292 0.0000 2.1001 C.ar 1 RES1 0.0000 4 C 2.4186 -0.0829 1.3689 C.ar 1 RES1 0.0000 5 C 2.4088 -0.0936 -0.0203 C.ar 1 RES1 0.0000 6 C 1.1991 -0.0303 -0.7029 C.ar 1 RES1 0.0000 7 C -1.2330 -0.1918 2.1553 C.2 1 RES1 0.0000 8 N -1.0616 -0.7106 3.3993 N.3 1 RES1 0.0000 9 C -2.1299 -1.0129 4.1512 C.2 1 RES1 0.0000 10 C -3.4239 -0.7966 3.7160 C.2 1 RES1 0.0000 11 C -3.6175 -0.2395 2.4559 C.2 1 RES1 0.0000 12 C -2.5158 0.0597 1.6730 C.2 1 RES1 0.0000 13 PD 0.8818 -0.7868 4.0417 PD 1 RES1 0.0000 14 O 2.7828 -0.4946 4.6950 O.3 1 RES1 0.0000 15 C 3.1794 0.7126 4.5147 C.2 1 RES1 0.0000 16 O 2.5357 1.5594 3.8492 O.2 1 RES1 0.0000 17 N 0.5117 -1.7056 5.8973 N.3 1 RES1 0.0000 18 C 0.9701 -2.9477 6.1659 C.2 1 RES1 0.0000 19 C 0.9605 -3.4285 7.4767 C.2 1 RES1 0.0000 20 C 0.4737 -2.6385 8.5033 C.2 1 RES1 0.0000 21 C -0.0091 -1.3676 8.2070 C.2 1 RES1 0.0000 22 C 0.0325 -0.9408 6.8947 C.2 1 RES1 0.0000 23 C 1.4701 -3.7787 5.0563 C.ar 1 RES1 0.0000 24 C 0.7376 -3.9042 3.8714 C.ar 1 RES1 0.0000 25 C 1.2147 -4.6931 2.8339 C.ar 1 RES1 0.0000 26 C 2.4283 -5.3602 2.9675 C.ar 1 RES1 0.0000 27 C 3.1577 -5.2466 4.1471 C.ar 1 RES1 0.0000 28 C 2.6782 -4.4658 5.1904 C.ar 1 RES1 0.0000 29 C 4.4950 1.1013 5.1308 C.3 1 RES1 0.0000 30 H 4.3358 1.9583 5.7862 H 1 RES1 0.0000 31 H 5.1730 1.4204 4.3378 H 1 RES1 0.0000 32 H 4.9302 0.2757 5.6872 H 1 RES1 0.0000 33 H 1.5793 0.7931 3.0979 H 1 RES1 0.0000 34 H 3.3593 -0.0885 1.8996 H 1 RES1 0.0000 35 H 3.3404 -0.1401 -0.5670 H 1 RES1 0.0000 36 H 1.1858 -0.0303 -1.7839 H 1 RES1 0.0000 37 H -0.9343 -0.0247 -0.5429 H 1 RES1 0.0000 38 H -2.6367 0.4925 0.6918 H 1 RES1 0.0000 39 H -4.6155 -0.0423 2.0901 H 1 RES1 0.0000 40 H -4.2547 -1.0524 4.3563 H 1 RES1 0.0000 41 H -1.9229 -1.4346 5.1222 H 1 RES1 0.0000 42 H -0.3061 0.0458 6.6124 H 1 RES1 0.0000 43 H -0.4003 -0.7147 8.9729 H 1 RES1 0.0000 44 H 0.4615 -3.0090 9.5190 H 1 RES1 0.0000 45 H 1.3205 -4.4289 7.6637 H 1 RES1 0.0000 46 H 0.6356 -4.7960 1.9266 H 1 RES1 0.0000 47 H 2.8013 -5.9726 2.1582 H 1 RES1 0.0000 48 H 4.1016 -5.7629 4.2532 H 1 RES1 0.0000 49 H 3.2529 -4.3643 6.1009 H 1 RES1 0.0000 50 H -0.2174 -3.4074 3.7760 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 37 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 3 33 1 9 4 5 ar 10 4 34 1 11 5 6 ar 12 5 35 1 13 6 36 1 14 7 8 1 15 7 12 1 16 8 9 1 17 8 13 1 18 9 10 2 19 9 41 1 20 10 11 1 21 10 40 1 22 11 12 1 23 11 39 1 24 12 38 1 25 13 14 1 26 13 17 1 27 13 33 1 28 14 15 1 29 15 16 2 30 15 29 1 31 17 18 1 32 17 22 1 33 18 19 1 34 18 23 1 35 19 20 1 36 19 45 1 37 20 21 1 38 20 44 1 39 21 22 2 40 21 43 1 41 22 42 1 42 23 24 ar 43 23 28 ar 44 24 25 ar 45 24 50 1 46 25 26 ar 47 25 46 1 48 26 27 ar 49 26 47 1 50 27 28 ar 51 27 48 1 52 28 49 1 53 29 30 1 54 29 31 1 55 29 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_a 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3965 C.ar 1 RES1 0.0000 3 C 1.2200 0.0000 2.1058 C.ar 1 RES1 0.0000 4 C 2.4144 0.0025 1.3982 C.ar 1 RES1 0.0000 5 C 2.4028 0.0037 0.0033 C.ar 1 RES1 0.0000 6 C 1.2000 0.0017 -0.6954 C.ar 1 RES1 0.0000 7 C -1.2093 -0.0090 2.2071 C.2 1 RES1 0.0000 8 N -0.9771 0.0047 3.5471 N.pl3 1 RES1 0.0000 9 C -1.9996 -0.0345 4.4118 C.2 1 RES1 0.0000 10 C -3.3166 -0.0699 3.9938 C.2 1 RES1 0.0000 11 C -3.5759 -0.0705 2.6260 C.2 1 RES1 0.0000 12 C -2.5192 -0.0440 1.7322 C.2 1 RES1 0.0000 13 PD 0.9968 0.0087 4.0757 PD 1 RES1 0.0000 14 O 0.6417 0.1456 6.2816 O.3 1 RES1 0.0000 15 C 0.5112 1.2171 6.8651 C.2 1 RES1 0.0000 16 C 0.4207 1.3486 8.3481 C.3 1 RES1 0.0000 17 N 3.0470 -0.0012 4.4369 N.3 1 RES1 0.0000 18 C 3.7758 -1.1369 4.3346 C.2 1 RES1 0.0000 19 C 5.1684 -1.0881 4.4103 C.2 1 RES1 0.0000 20 C 5.8129 0.1202 4.6102 C.2 1 RES1 0.0000 21 C 5.0497 1.2755 4.7418 C.2 1 RES1 0.0000 22 C 3.6765 1.1693 4.6453 C.2 1 RES1 0.0000 23 C 3.0770 -2.4180 4.1301 C.ar 1 RES1 0.0000 24 C 2.0077 -2.7897 4.9516 C.ar 1 RES1 0.0000 25 C 1.3578 -3.9989 4.7435 C.ar 1 RES1 0.0000 26 C 1.7632 -4.8420 3.7134 C.ar 1 RES1 0.0000 27 C 2.8319 -4.4804 2.8992 C.ar 1 RES1 0.0000 28 C 3.4926 -3.2776 3.1120 C.ar 1 RES1 0.0000 29 O 0.4354 2.3771 6.2221 O.3 1 RES1 0.0000 30 H 3.0446 2.0424 4.7107 H 1 RES1 0.0000 31 H 5.5037 2.2416 4.9042 H 1 RES1 0.0000 32 H 6.8915 0.1617 4.6730 H 1 RES1 0.0000 33 H 5.7228 -2.0110 4.3297 H 1 RES1 0.0000 34 H 4.3142 -2.9895 2.4703 H 1 RES1 0.0000 35 H 3.1488 -5.1328 2.0975 H 1 RES1 0.0000 36 H 1.2531 -5.7813 3.5503 H 1 RES1 0.0000 37 H 0.5419 -4.2879 5.3916 H 1 RES1 0.0000 38 H 1.7077 -2.1468 5.7674 H 1 RES1 0.0000 39 H -1.7325 -0.0485 5.4579 H 1 RES1 0.0000 40 H -4.1127 -0.0994 4.7223 H 1 RES1 0.0000 41 H -4.5938 -0.0974 2.2623 H 1 RES1 0.0000 42 H -2.6985 -0.0554 0.6682 H 1 RES1 0.0000 43 H -0.9339 -0.0006 -0.5454 H 1 RES1 0.0000 44 H 1.1986 0.0029 -1.7762 H 1 RES1 0.0000 45 H 3.3401 0.0079 -0.5371 H 1 RES1 0.0000 46 H 3.3630 0.0056 1.9136 H 1 RES1 0.0000 47 H 0.4689 0.3683 8.8124 H 1 RES1 0.0000 48 H -0.5096 1.8543 8.6123 H 1 RES1 0.0000 49 H 1.2398 1.9773 8.7027 H 1 RES1 0.0000 50 H 0.4766 2.2182 5.2596 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 43 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 46 1 10 5 6 ar 11 5 45 1 12 6 44 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 39 1 19 10 11 1 20 10 40 1 21 11 12 1 22 11 41 1 23 12 42 1 24 13 14 1 25 13 17 1 26 14 15 1 27 15 16 1 28 15 29 1 29 16 47 1 30 16 48 1 31 16 49 1 32 17 18 1 33 17 22 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 33 1 38 20 21 1 39 20 32 1 40 21 22 2 41 21 31 1 42 22 30 1 43 23 24 ar 44 23 28 ar 45 24 25 ar 46 24 38 1 47 25 26 ar 48 25 37 1 49 26 27 ar 50 26 36 1 51 27 28 ar 52 27 35 1 53 28 34 1 54 29 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_b 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3965 C.ar 1 RES1 0.0000 3 C 1.2195 0.0000 2.1072 C.ar 1 RES1 0.0000 4 C 2.4136 0.0051 1.3982 C.ar 1 RES1 0.0000 5 C 2.4021 0.0065 0.0035 C.ar 1 RES1 0.0000 6 C 1.1996 0.0029 -0.6958 C.ar 1 RES1 0.0000 7 C -1.2096 -0.0059 2.2065 C.2 1 RES1 0.0000 8 N -0.9771 -0.0008 3.5460 N.pl3 1 RES1 0.0000 9 C -2.0005 -0.0268 4.4091 C.2 1 RES1 0.0000 10 C -3.3181 -0.0449 3.9910 C.2 1 RES1 0.0000 11 C -3.5771 -0.0405 2.6232 C.2 1 RES1 0.0000 12 C -2.5197 -0.0238 1.7302 C.2 1 RES1 0.0000 13 PD 0.9982 -0.0007 4.0745 PD 1 RES1 0.0000 14 O 0.6365 0.0250 6.2959 O.3 1 RES1 0.0000 15 C 0.6245 1.0182 7.0138 C.2 1 RES1 0.0000 16 C 0.7105 2.4296 6.5326 C.3 1 RES1 0.0000 17 N 3.0498 0.0071 4.4330 N.3 1 RES1 0.0000 18 C 3.8093 -1.1076 4.3249 C.2 1 RES1 0.0000 19 C 5.2003 -1.0219 4.4136 C.2 1 RES1 0.0000 20 C 5.8115 0.2012 4.6255 C.2 1 RES1 0.0000 21 C 5.0172 1.3358 4.7541 C.2 1 RES1 0.0000 22 C 3.6481 1.1927 4.6484 C.2 1 RES1 0.0000 23 C 3.1527 -2.4064 4.0938 C.ar 1 RES1 0.0000 24 C 2.0740 -2.8197 4.8816 C.ar 1 RES1 0.0000 25 C 1.4689 -4.0468 4.6467 C.ar 1 RES1 0.0000 26 C 1.9280 -4.8678 3.6213 C.ar 1 RES1 0.0000 27 C 3.0058 -4.4651 2.8393 C.ar 1 RES1 0.0000 28 C 3.6217 -3.2441 3.0802 C.ar 1 RES1 0.0000 29 O 0.5317 0.9166 8.3317 O.3 1 RES1 0.0000 30 H 2.9905 2.0472 4.7068 H 1 RES1 0.0000 31 H 5.4450 2.3133 4.9197 H 1 RES1 0.0000 32 H 6.8882 0.2702 4.6969 H 1 RES1 0.0000 33 H 5.7799 -1.9289 4.3308 H 1 RES1 0.0000 34 H 4.4504 -2.9247 2.4628 H 1 RES1 0.0000 35 H 3.3642 -5.0992 2.0405 H 1 RES1 0.0000 36 H 1.4519 -5.8208 3.4364 H 1 RES1 0.0000 37 H 0.6439 -4.3665 5.2685 H 1 RES1 0.0000 38 H 1.7291 -2.1926 5.6914 H 1 RES1 0.0000 39 H -1.7341 -0.0420 5.4553 H 1 RES1 0.0000 40 H -4.1149 -0.0650 4.7191 H 1 RES1 0.0000 41 H -4.5951 -0.0542 2.2590 H 1 RES1 0.0000 42 H -2.6985 -0.0277 0.6661 H 1 RES1 0.0000 43 H -0.9341 -0.0020 -0.5450 H 1 RES1 0.0000 44 H 1.1984 0.0036 -1.7766 H 1 RES1 0.0000 45 H 3.3397 0.0117 -0.5367 H 1 RES1 0.0000 46 H 3.3627 0.0091 1.9125 H 1 RES1 0.0000 47 H 0.6411 2.4540 5.4476 H 1 RES1 0.0000 48 H 1.6605 2.8572 6.8600 H 1 RES1 0.0000 49 H -0.0834 3.0247 6.9850 H 1 RES1 0.0000 50 H 0.4973 -0.0196 8.5855 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 43 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 46 1 10 5 6 ar 11 5 45 1 12 6 44 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 39 1 19 10 11 1 20 10 40 1 21 11 12 1 22 11 41 1 23 12 42 1 24 13 14 1 25 13 17 1 26 14 15 1 27 15 16 1 28 15 29 1 29 16 47 1 30 16 48 1 31 16 49 1 32 17 18 1 33 17 22 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 33 1 38 20 21 1 39 20 32 1 40 21 22 2 41 21 31 1 42 22 30 1 43 23 24 ar 44 23 28 ar 45 24 25 ar 46 24 38 1 47 25 26 ar 48 25 37 1 49 26 27 ar 50 26 36 1 51 27 28 ar 52 27 35 1 53 28 34 1 54 29 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_4_a 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4092 C.ar 1 RES1 0.0000 3 C 1.2116 0.0000 2.1016 C.ar 1 RES1 0.0000 4 C 2.4124 -0.0297 1.4070 C.ar 1 RES1 0.0000 5 C 2.4053 -0.0846 0.0185 C.ar 1 RES1 0.0000 6 C 1.2001 -0.0749 -0.6877 C.ar 1 RES1 0.0000 7 C -1.3043 -0.0801 2.0482 C.2 1 RES1 0.0000 8 N -2.3361 -0.1806 1.1696 N.pl3 1 RES1 0.0000 9 C -3.5909 -0.3107 1.6192 C.2 1 RES1 0.0000 10 C -3.8918 -0.3386 2.9685 C.2 1 RES1 0.0000 11 C -2.8485 -0.2242 3.8822 C.2 1 RES1 0.0000 12 C -1.5499 -0.0965 3.4187 C.2 1 RES1 0.0000 13 PD -1.8182 0.0121 -0.8012 PD 1 RES1 0.0000 14 N -1.3321 0.3575 -2.7916 N.pl3 1 RES1 0.0000 15 C -2.1306 -0.2921 -3.6693 C.2 1 RES1 0.0000 16 C -1.8821 -0.2553 -5.0351 C.2 1 RES1 0.0000 17 C -0.8288 0.5123 -5.5110 C.2 1 RES1 0.0000 18 C -0.0573 1.2341 -4.6073 C.2 1 RES1 0.0000 19 C -0.3353 1.1265 -3.2562 C.2 1 RES1 0.0000 20 C -3.2904 -0.9833 -3.0762 C.ar 1 RES1 0.0000 21 C -4.1024 -0.2797 -2.1692 C.ar 1 RES1 0.0000 22 C -5.1847 -0.9160 -1.5650 C.ar 1 RES1 0.0000 23 C -5.4566 -2.2477 -1.8495 C.ar 1 RES1 0.0000 24 C -4.6584 -2.9412 -2.7574 C.ar 1 RES1 0.0000 25 C -3.5835 -2.3132 -3.3734 C.ar 1 RES1 0.0000 26 H 1.2260 -0.1486 -1.7634 H 1 RES1 0.0000 27 H 3.3382 -0.1429 -0.5262 H 1 RES1 0.0000 28 H 3.3490 -0.0316 1.9462 H 1 RES1 0.0000 29 H 1.2178 0.0063 3.1830 H 1 RES1 0.0000 30 H -0.7245 -0.0112 4.1086 H 1 RES1 0.0000 31 H -3.0473 -0.2374 4.9448 H 1 RES1 0.0000 32 H -4.9170 -0.4463 3.2892 H 1 RES1 0.0000 33 H -4.3566 -0.3977 0.8639 H 1 RES1 0.0000 34 H -3.9656 0.7900 -2.0383 H 1 RES1 0.0000 35 H -5.8308 -0.3592 -0.8999 H 1 RES1 0.0000 36 H -6.2968 -2.7420 -1.3822 H 1 RES1 0.0000 37 H -4.8736 -3.9765 -2.9823 H 1 RES1 0.0000 38 H -2.9557 -2.8586 -4.0646 H 1 RES1 0.0000 39 H 0.2468 1.6470 -2.5123 H 1 RES1 0.0000 40 H 0.7516 1.8689 -4.9371 H 1 RES1 0.0000 41 H -0.6264 0.5650 -6.5716 H 1 RES1 0.0000 42 H -2.5321 -0.7984 -5.7051 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 13 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 27 1 12 6 26 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 32 1 21 11 12 1 22 11 31 1 23 12 30 1 24 13 14 1 25 14 15 1 26 14 19 1 27 15 16 1 28 15 20 1 29 16 17 1 30 16 42 1 31 17 18 1 32 17 41 1 33 18 19 2 34 18 40 1 35 19 39 1 36 20 21 ar 37 20 25 ar 38 21 22 ar 39 21 34 1 40 22 23 ar 41 22 35 1 42 23 24 ar 43 23 36 1 44 24 25 ar 45 24 37 1 46 25 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_5_a 29 34 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0000 0.0000 0.0000 N.3 1 RES1 0.0000 2 C 0.0000 0.0000 1.3485 C.2 1 RES1 0.0000 3 C 1.1828 0.0000 2.0664 C.2 1 RES1 0.0000 4 C 2.3809 0.0255 1.3598 C.2 1 RES1 0.0000 5 C 2.3630 0.0353 -0.0315 C.2 1 RES1 0.0000 6 C 1.1444 0.0104 -0.6915 C.2 1 RES1 0.0000 7 C -1.3794 -0.0445 1.8766 C.ar 1 RES1 0.0000 8 C -1.7885 -1.0088 2.7982 C.ar 1 RES1 0.0000 9 C -3.1236 -1.0850 3.1631 C.ar 1 RES1 0.0000 10 C -4.0743 -0.2178 2.6098 C.ar 1 RES1 0.0000 11 C -3.6827 0.7578 1.7155 C.ar 1 RES1 0.0000 12 C -2.3312 0.8609 1.3296 C.ar 1 RES1 0.0000 13 PD -1.8939 -0.2659 -0.6414 PD 1 RES1 0.0000 14 O -3.6870 -0.6991 -1.4956 O.3 1 RES1 0.0000 15 C -3.1007 -1.0710 -2.5679 C.3 1 RES1 0.0000 16 C -3.8450 -1.5299 -3.7642 C.3 1 RES1 0.0000 17 O -1.8216 -1.0015 -2.5489 O.3 1 RES1 0.0000 18 H -4.8123 -1.9337 -3.4697 H 1 RES1 0.0000 19 H -4.0097 -0.6707 -4.4201 H 1 RES1 0.0000 20 H -3.2587 -2.2690 -4.3084 H 1 RES1 0.0000 21 H -1.9910 1.7688 0.8418 H 1 RES1 0.0000 22 H -4.4013 1.4584 1.3148 H 1 RES1 0.0000 23 H -5.1115 -0.3028 2.9005 H 1 RES1 0.0000 24 H -3.4380 -1.8372 3.8735 H 1 RES1 0.0000 25 H -1.0681 -1.7085 3.1982 H 1 RES1 0.0000 26 H 1.0596 -0.0094 -1.7685 H 1 RES1 0.0000 27 H 3.2785 0.0568 -0.6035 H 1 RES1 0.0000 28 H 3.3228 0.0385 1.8903 H 1 RES1 0.0000 29 H 1.1605 -0.0085 3.1463 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 29 1 8 4 5 1 9 4 28 1 10 5 6 2 11 5 27 1 12 6 26 1 13 7 8 ar 14 7 12 ar 15 7 13 1 16 8 9 ar 17 8 25 1 18 9 10 ar 19 9 24 1 20 10 11 ar 21 10 23 1 22 11 12 ar 23 11 22 1 24 12 13 1 25 12 21 1 26 13 14 1 27 13 15 1 28 13 17 1 29 14 15 1 30 15 16 1 31 15 17 1 32 16 18 1 33 16 19 1 34 16 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE AcOH 8 7 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 RES1 0.0000 2 C 0.0000 0.0000 1.5031 C.2 1 RES1 0.0000 3 O 0.9726 0.0000 2.2110 O.2 1 RES1 0.0000 4 O -1.2644 0.0000 1.9951 O.3 1 RES1 0.0000 5 H -1.1920 0.0000 2.9609 H 1 RES1 0.0000 6 H 1.0242 0.0000 -0.3624 H 1 RES1 0.0000 7 H -0.5315 0.8794 -0.3676 H 1 RES1 0.0000 8 H -0.5315 -0.8794 -0.3676 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 2 6 2 4 1 7 4 5 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE CF3COOH 8 7 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 RES1 0.0000 2 F 0.0000 0.0000 1.3418 F 1 RES1 0.0000 3 C 1.4542 0.0000 -0.5392 C.2 1 RES1 0.0000 4 O 1.9024 -0.8585 -1.2375 O.2 1 RES1 0.0000 5 F -0.6534 -1.0768 -0.4252 F 1 RES1 0.0000 6 F -0.6539 1.0931 -0.4218 F 1 RES1 0.0000 7 O 2.0966 1.0884 -0.1028 O.3 1 RES1 0.0000 8 H 3.0003 1.0646 -0.4526 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 6 1 5 3 4 2 6 3 7 1 7 7 8 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE 2-PhPy 21 22 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3990 C.ar 1 RES1 0.0000 3 C 1.2303 0.0000 2.0658 C.ar 1 RES1 0.0000 4 C 2.4216 0.0148 1.3543 C.ar 1 RES1 0.0000 5 C 2.4090 0.0215 -0.0375 C.ar 1 RES1 0.0000 6 C 1.1927 0.0098 -0.7119 C.ar 1 RES1 0.0000 7 C -1.2634 -0.0040 2.1749 C.ar 1 RES1 0.0000 8 C -2.4689 0.4443 1.6195 C.ar 1 RES1 0.0000 9 C -3.6235 0.4145 2.3851 C.ar 1 RES1 0.0000 10 C -3.5537 -0.0531 3.6912 C.ar 1 RES1 0.0000 11 C -2.3132 -0.4616 4.1682 C.ar 1 RES1 0.0000 12 N -1.1997 -0.4416 3.4416 N.ar 1 RES1 0.0000 13 H -2.2119 -0.8243 5.1856 H 1 RES1 0.0000 14 H -4.4277 -0.0945 4.3260 H 1 RES1 0.0000 15 H -4.5616 0.7596 1.9706 H 1 RES1 0.0000 16 H -2.4950 0.8293 0.6111 H 1 RES1 0.0000 17 H -0.9356 -0.0336 -0.5406 H 1 RES1 0.0000 18 H 1.1714 0.0007 -1.7936 H 1 RES1 0.0000 19 H 3.3383 0.0303 -0.5915 H 1 RES1 0.0000 20 H 3.3635 0.0211 1.8870 H 1 RES1 0.0000 21 H 1.2318 -0.0141 3.1456 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 7 ar 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 19 1 12 6 18 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 16 1 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 14 1 21 11 12 ar 22 11 13 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_1_a_cf3 41 50 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3957 C.ar 1 RES1 0.0000 3 C 1.2135 0.0000 2.0857 C.ar 1 RES1 0.0000 4 C 2.4155 0.0439 1.3880 C.ar 1 RES1 0.0000 5 C 2.4110 0.0612 -0.0041 C.ar 1 RES1 0.0000 6 C 1.2025 0.0269 -0.6949 C.ar 1 RES1 0.0000 7 C -1.2679 -0.0276 2.1559 C.2 1 RES1 0.0000 8 N -2.1576 0.9863 2.0194 N.3 1 RES1 0.0000 9 C -3.3175 0.9304 2.7072 C.2 1 RES1 0.0000 10 C -3.6346 -0.1075 3.5612 C.2 1 RES1 0.0000 11 C -2.7216 -1.1407 3.7230 C.2 1 RES1 0.0000 12 C -1.5338 -1.0937 3.0120 C.2 1 RES1 0.0000 13 RU -1.7344 2.7970 0.9322 RU 1 RES1 0.0000 14 O -2.4419 1.7230 -0.8096 O.3 1 RES1 0.0000 15 C -3.6223 2.0173 -0.4986 C.3 1 RES1 0.0000 16 C -4.8141 1.3830 -1.2394 C.3 1 RES1 0.0000 17 F -5.8290 2.2399 -1.3247 F 1 RES1 0.0000 18 C -1.6772 4.8873 1.5203 C.ar 1 RES1 0.0000 19 C -1.1894 4.8066 0.1900 C.ar 1 RES1 0.0000 20 C -0.1490 3.8996 -0.1012 C.ar 1 RES1 0.0000 21 C 0.4503 3.1213 0.9258 C.ar 1 RES1 0.0000 22 C -0.0257 3.2404 2.2464 C.ar 1 RES1 0.0000 23 C -1.0921 4.1210 2.5584 C.ar 1 RES1 0.0000 24 O -3.8298 2.7784 0.4841 O.3 1 RES1 0.0000 25 F -4.4651 0.9882 -2.4599 F 1 RES1 0.0000 26 F -5.2127 0.3089 -0.5332 F 1 RES1 0.0000 27 H -3.9994 1.7514 2.5550 H 1 RES1 0.0000 28 H -4.5795 -0.0951 4.0837 H 1 RES1 0.0000 29 H -2.9345 -1.9711 4.3818 H 1 RES1 0.0000 30 H -0.8043 -1.8861 3.0885 H 1 RES1 0.0000 31 H 1.2152 -0.0224 3.1678 H 1 RES1 0.0000 32 H 3.3517 0.0562 1.9285 H 1 RES1 0.0000 33 H 3.3456 0.0849 -0.5473 H 1 RES1 0.0000 34 H 1.1954 0.0127 -1.7761 H 1 RES1 0.0000 35 H -0.9345 -0.0246 -0.5380 H 1 RES1 0.0000 36 H 0.1352 3.7272 -1.1287 H 1 RES1 0.0000 37 H -1.6854 5.3431 -0.6034 H 1 RES1 0.0000 38 H -2.5612 5.4725 1.7269 H 1 RES1 0.0000 39 H -1.5051 4.1511 3.5541 H 1 RES1 0.0000 40 H 0.3555 2.5709 3.0016 H 1 RES1 0.0000 41 H 1.1963 2.3822 0.6841 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 35 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 31 1 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 33 1 12 6 34 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 12 30 1 24 13 14 1 25 13 15 1 26 13 18 1 27 13 19 1 28 13 20 1 29 13 21 1 30 13 22 1 31 13 23 1 32 13 24 1 33 14 15 1 34 15 16 1 35 15 24 1 36 16 17 1 37 16 25 1 38 16 26 1 39 18 19 ar 40 18 23 ar 41 18 38 1 42 19 20 ar 43 19 37 1 44 20 21 ar 45 20 36 1 46 21 22 ar 47 21 41 1 48 22 23 ar 49 22 40 1 50 23 39 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_2_a_cf3 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4016 C.ar 1 RES1 0.0000 3 C 1.2444 0.0000 2.1016 C.ar 1 RES1 0.0000 4 C 2.4648 -0.0512 1.3878 C.ar 1 RES1 0.0000 5 C 2.4561 -0.0983 -0.0367 C.ar 1 RES1 0.0000 6 C 1.2347 -0.0522 -0.7209 C.ar 1 RES1 0.0000 7 RU 1.2925 1.6423 0.7056 RU 1 RES1 0.0000 8 O 2.9703 2.8131 0.8192 O.3 1 RES1 0.0000 9 C 3.0335 4.1000 0.7085 C.2 1 RES1 0.0000 10 C 4.3719 4.6386 1.2903 C.3 1 RES1 0.0000 11 F 4.5511 5.9237 1.0134 F 1 RES1 0.0000 12 N 0.4646 3.0954 2.0050 N.pl3 1 RES1 0.0000 13 C -0.6866 3.6548 1.5734 C.2 1 RES1 0.0000 14 C -1.3689 4.5776 2.3518 C.2 1 RES1 0.0000 15 C -0.8289 4.9571 3.5736 C.2 1 RES1 0.0000 16 C 0.3812 4.4089 3.9832 C.2 1 RES1 0.0000 17 C 1.0015 3.4754 3.1705 C.2 1 RES1 0.0000 18 C -1.0906 3.2234 0.2248 C.ar 1 RES1 0.0000 19 C -0.0787 3.1356 -0.7570 C.ar 1 RES1 0.0000 20 C -0.3884 2.6415 -2.0281 C.ar 1 RES1 0.0000 21 C -1.6797 2.2263 -2.3181 C.ar 1 RES1 0.0000 22 C -2.6769 2.3287 -1.3459 C.ar 1 RES1 0.0000 23 C -2.3886 2.8275 -0.0793 C.ar 1 RES1 0.0000 24 O 2.1933 4.8659 0.2858 O.2 1 RES1 0.0000 25 F 5.4277 3.9494 0.8412 F 1 RES1 0.0000 26 F 4.3252 4.4979 2.6385 F 1 RES1 0.0000 27 H 1.9508 3.0285 3.4267 H 1 RES1 0.0000 28 H 0.8455 4.6989 4.9139 H 1 RES1 0.0000 29 H -1.3347 5.6877 4.1891 H 1 RES1 0.0000 30 H -2.2856 5.0121 1.9813 H 1 RES1 0.0000 31 H -3.1627 2.8851 0.6738 H 1 RES1 0.0000 32 H -3.6858 2.0163 -1.5788 H 1 RES1 0.0000 33 H -1.9238 1.8493 -3.3014 H 1 RES1 0.0000 34 H 0.3794 2.6151 -2.7892 H 1 RES1 0.0000 35 H 0.8538 3.6855 -0.5947 H 1 RES1 0.0000 36 H 1.2251 0.0317 -1.7963 H 1 RES1 0.0000 37 H 3.3861 -0.0410 -0.5805 H 1 RES1 0.0000 38 H 3.4019 0.0393 1.9154 H 1 RES1 0.0000 39 H 1.2586 0.1077 3.1759 H 1 RES1 0.0000 40 H -0.9261 0.1125 1.9435 H 1 RES1 0.0000 41 H -0.9248 0.1365 -0.5388 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 1 41 1 5 2 3 ar 6 2 7 1 7 2 40 1 8 3 4 ar 9 3 7 1 10 3 39 1 11 4 5 ar 12 4 7 1 13 4 38 1 14 5 6 ar 15 5 7 1 16 5 37 1 17 6 7 1 18 6 36 1 19 7 8 1 20 7 12 1 21 7 19 1 22 8 9 1 23 9 10 1 24 9 24 2 25 10 11 1 26 10 25 1 27 10 26 1 28 12 13 1 29 12 17 1 30 13 14 1 31 13 18 1 32 14 15 1 33 14 30 1 34 15 16 1 35 15 29 1 36 16 17 2 37 16 28 1 38 17 27 1 39 18 19 ar 40 18 23 ar 41 19 20 ar 42 19 35 1 43 20 21 ar 44 20 34 1 45 21 22 ar 46 21 33 1 47 22 23 ar 48 22 32 1 49 23 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_TS_2a3a_cf3 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3908 C.ar 1 RES1 0.0000 3 C 1.2179 0.0000 2.1208 C.ar 1 RES1 0.0000 4 C 2.4183 0.0167 1.3958 C.ar 1 RES1 0.0000 5 C 2.4173 0.0158 0.0070 C.ar 1 RES1 0.0000 6 C 1.2087 0.0020 -0.6880 C.ar 1 RES1 0.0000 7 C -1.2169 -0.0052 2.1996 C.2 1 RES1 0.0000 8 N -1.0329 -0.3910 3.4884 N.pl3 1 RES1 0.0000 9 C -2.0564 -0.3462 4.3534 C.2 1 RES1 0.0000 10 C -3.3253 0.0494 3.9715 C.2 1 RES1 0.0000 11 C -3.5388 0.4151 2.6460 C.2 1 RES1 0.0000 12 C -2.4757 0.3931 1.7582 C.2 1 RES1 0.0000 13 RU 0.8959 -1.0389 4.0327 RU 1 RES1 0.0000 14 O 0.8467 0.6389 5.3003 O.3 1 RES1 0.0000 15 C 0.9647 1.8067 4.8525 C.2 1 RES1 0.0000 16 O 1.1553 2.1245 3.6604 O.3 1 RES1 0.0000 17 C 1.7279 -2.8308 3.0582 C.ar 1 RES1 0.0000 18 C 0.4987 -3.1657 3.6468 C.ar 1 RES1 0.0000 19 C 0.2838 -2.9272 5.0416 C.ar 1 RES1 0.0000 20 C 1.2968 -2.3460 5.8141 C.ar 1 RES1 0.0000 21 C 2.5376 -1.9802 5.2076 C.ar 1 RES1 0.0000 22 C 2.7571 -2.2300 3.8462 C.ar 1 RES1 0.0000 23 C 0.8161 2.9338 5.9078 C.3 1 RES1 0.0000 24 F 1.1571 4.1179 5.4168 F 1 RES1 0.0000 25 F 1.5736 2.6700 6.9766 F 1 RES1 0.0000 26 F -0.4704 2.9778 6.2952 F 1 RES1 0.0000 27 H -1.8294 -0.6313 5.3697 H 1 RES1 0.0000 28 H -4.1216 0.0719 4.7003 H 1 RES1 0.0000 29 H -4.5187 0.7296 2.3151 H 1 RES1 0.0000 30 H -2.6027 0.7058 0.7329 H 1 RES1 0.0000 31 H -0.9314 -0.0180 -0.5492 H 1 RES1 0.0000 32 H 1.2093 -0.0008 -1.7691 H 1 RES1 0.0000 33 H 3.3516 0.0382 -0.5371 H 1 RES1 0.0000 34 H 3.3587 0.0682 1.9286 H 1 RES1 0.0000 35 H 1.2274 1.0021 2.9980 H 1 RES1 0.0000 36 H 3.6714 -1.9030 3.3773 H 1 RES1 0.0000 37 H 3.2776 -1.4478 5.7846 H 1 RES1 0.0000 38 H 1.1077 -2.0805 6.8428 H 1 RES1 0.0000 39 H -0.6797 -3.1353 5.4815 H 1 RES1 0.0000 40 H -0.3028 -3.5503 3.0352 H 1 RES1 0.0000 41 H 1.8656 -2.9469 1.9950 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 31 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 34 1 10 5 6 ar 11 5 33 1 12 6 32 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 12 30 1 24 13 14 1 25 13 17 1 26 13 18 1 27 13 19 1 28 13 20 1 29 13 21 1 30 13 22 1 31 14 15 1 32 15 16 1 33 15 23 1 34 16 35 1 35 17 18 ar 36 17 22 ar 37 17 41 1 38 18 19 ar 39 18 40 1 40 19 20 ar 41 19 39 1 42 20 21 ar 43 20 38 1 44 21 22 ar 45 21 37 1 46 22 36 1 47 23 24 1 48 23 25 1 49 23 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_a_cf3 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3959 C.ar 1 RES1 0.0000 3 C 1.2132 0.0000 2.1279 C.ar 1 RES1 0.0000 4 C 2.4066 0.0250 1.3978 C.ar 1 RES1 0.0000 5 C 2.4026 0.0309 0.0016 C.ar 1 RES1 0.0000 6 C 1.2004 0.0124 -0.6970 C.ar 1 RES1 0.0000 7 C -1.2139 0.0314 2.2032 C.2 1 RES1 0.0000 8 N -0.9872 0.0146 3.5426 N.pl3 1 RES1 0.0000 9 C -2.0206 0.0895 4.3961 C.2 1 RES1 0.0000 10 C -3.3321 0.1588 3.9677 C.2 1 RES1 0.0000 11 C -3.5829 0.1588 2.5983 C.2 1 RES1 0.0000 12 C -2.5187 0.1010 1.7158 C.2 1 RES1 0.0000 13 RU 1.0161 -0.0740 4.1813 RU 1 RES1 0.0000 14 O 0.8223 2.0734 4.3126 O.3 1 RES1 0.0000 15 C 0.9768 2.9956 3.5262 C.2 1 RES1 0.0000 16 O 1.3622 2.9240 2.2902 O.3 1 RES1 0.0000 17 C 2.9992 -1.0006 4.5308 C.ar 1 RES1 0.0000 18 C 2.0262 -1.9966 4.2234 C.3 1 RES1 0.0000 19 C 0.8515 -2.0841 4.9993 C.ar 1 RES1 0.0000 20 C 0.6668 -1.2397 6.1415 C.ar 1 RES1 0.0000 21 C 1.6054 -0.2551 6.4258 C.3 1 RES1 0.0000 22 C 2.7552 -0.1069 5.5838 C.ar 1 RES1 0.0000 23 C 0.6914 4.4524 3.9749 C.3 1 RES1 0.0000 24 F 1.7581 5.2172 3.7423 F 1 RES1 0.0000 25 F 0.3997 4.4889 5.2703 F 1 RES1 0.0000 26 F -0.3480 4.9228 3.2780 F 1 RES1 0.0000 27 H -1.7666 0.0956 5.4449 H 1 RES1 0.0000 28 H -4.1316 0.2130 4.6912 H 1 RES1 0.0000 29 H -4.5965 0.2106 2.2261 H 1 RES1 0.0000 30 H -2.6889 0.1150 0.6504 H 1 RES1 0.0000 31 H -0.9318 -0.0052 -0.5486 H 1 RES1 0.0000 32 H 1.1985 0.0140 -1.7776 H 1 RES1 0.0000 33 H 3.3407 0.0502 -0.5367 H 1 RES1 0.0000 34 H 3.3562 0.0476 1.9152 H 1 RES1 0.0000 35 H 1.5034 1.9801 2.0255 H 1 RES1 0.0000 36 H 3.4370 0.7119 5.7565 H 1 RES1 0.0000 37 H 1.4329 0.4505 7.2239 H 1 RES1 0.0000 38 H -0.2339 -1.3218 6.7307 H 1 RES1 0.0000 39 H 0.0840 -2.7909 4.7233 H 1 RES1 0.0000 40 H 2.1542 -2.6332 3.3624 H 1 RES1 0.0000 41 H 3.8720 -0.8829 3.9091 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 31 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 34 1 10 5 6 ar 11 5 33 1 12 6 32 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 28 1 21 11 12 1 22 11 29 1 23 12 30 1 24 13 14 1 25 13 17 1 26 13 18 1 27 13 19 1 28 13 20 1 29 13 21 1 30 13 22 1 31 14 15 1 32 15 16 1 33 15 23 1 34 16 35 1 35 17 18 1 36 17 22 ar 37 17 41 1 38 18 19 1 39 18 40 1 40 19 20 ar 41 19 39 1 42 20 21 1 43 20 38 1 44 21 22 1 45 21 37 1 46 22 36 1 47 23 24 1 48 23 25 1 49 23 26 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_b_cf3 41 49 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3985 C.ar 1 RES1 0.0000 3 C 1.2093 0.0000 2.1256 C.ar 1 RES1 0.0000 4 C 2.4024 0.0018 1.4059 C.ar 1 RES1 0.0000 5 C 2.4010 0.0066 0.0130 C.ar 1 RES1 0.0000 6 C 1.2004 0.0049 -0.6923 C.ar 1 RES1 0.0000 7 C -1.2134 0.0014 2.2026 C.2 1 RES1 0.0000 8 N -0.9920 0.0286 3.5433 N.pl3 1 RES1 0.0000 9 C -2.0310 0.0088 4.3927 C.2 1 RES1 0.0000 10 C -3.3429 -0.0208 3.9619 C.2 1 RES1 0.0000 11 C -3.5883 -0.0391 2.5906 C.2 1 RES1 0.0000 12 C -2.5205 -0.0327 1.7122 C.2 1 RES1 0.0000 13 RU 1.0203 -0.0064 4.1759 RU 1 RES1 0.0000 14 O 0.6810 -2.1694 3.9472 O.3 1 RES1 0.0000 15 C 1.2018 -3.1414 3.4425 C.2 1 RES1 0.0000 16 C 2.6710 -3.2049 2.9432 C.3 1 RES1 0.0000 17 F 3.3708 -2.1818 3.4412 F 1 RES1 0.0000 18 C 3.0741 0.6918 4.6264 C.ar 1 RES1 0.0000 19 C 2.2240 1.7826 4.2899 C.3 1 RES1 0.0000 20 C 1.0283 1.9904 5.0145 C.3 1 RES1 0.0000 21 C 0.7088 1.1605 6.1372 C.3 1 RES1 0.0000 22 C 1.5259 0.0821 6.4570 C.ar 1 RES1 0.0000 23 C 2.6800 -0.1820 5.6523 C.ar 1 RES1 0.0000 24 O 0.5940 -4.2861 3.2407 O.3 1 RES1 0.0000 25 F 3.2427 -4.3401 3.3375 F 1 RES1 0.0000 26 F 2.6851 -3.1402 1.6137 F 1 RES1 0.0000 27 H 3.3511 -0.0141 1.9235 H 1 RES1 0.0000 28 H 3.3408 0.0105 -0.5231 H 1 RES1 0.0000 29 H 1.2032 0.0090 -1.7731 H 1 RES1 0.0000 30 H -0.9315 0.0012 -0.5496 H 1 RES1 0.0000 31 H -2.6864 -0.0541 0.6463 H 1 RES1 0.0000 32 H -4.6020 -0.0604 2.2153 H 1 RES1 0.0000 33 H -4.1466 -0.0274 4.6827 H 1 RES1 0.0000 34 H -1.7827 0.0164 5.4431 H 1 RES1 0.0000 35 H 2.4500 2.4029 3.4372 H 1 RES1 0.0000 36 H 3.9521 0.4793 4.0392 H 1 RES1 0.0000 37 H 3.2577 -1.0755 5.8316 H 1 RES1 0.0000 38 H 1.2544 -0.5964 7.2508 H 1 RES1 0.0000 39 H -0.2066 1.3316 6.6835 H 1 RES1 0.0000 40 H 0.3527 2.7770 4.7164 H 1 RES1 0.0000 41 H -0.3337 -4.2334 3.5241 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 30 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 34 1 19 10 11 1 20 10 33 1 21 11 12 1 22 11 32 1 23 12 31 1 24 13 14 1 25 13 18 1 26 13 19 1 27 13 20 1 28 13 21 1 29 13 22 1 30 13 23 1 31 14 15 1 32 15 16 1 33 15 24 1 34 16 17 1 35 16 25 1 36 16 26 1 37 18 19 1 38 18 23 ar 39 18 36 1 40 19 20 1 41 19 35 1 42 20 21 1 43 20 40 1 44 21 22 1 45 21 39 1 46 22 23 ar 47 22 38 1 48 23 37 1 49 24 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_4_a_cf3 33 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4162 C.ar 1 RES1 0.0000 3 C 1.1955 0.0000 2.1303 C.ar 1 RES1 0.0000 4 C 2.4087 -0.0067 1.4505 C.ar 1 RES1 0.0000 5 C 2.4278 -0.0117 0.0595 C.ar 1 RES1 0.0000 6 C 1.2328 -0.0150 -0.6569 C.ar 1 RES1 0.0000 7 C -1.3176 0.0121 2.0499 C.2 1 RES1 0.0000 8 N -2.3553 0.0400 1.1692 N.pl3 1 RES1 0.0000 9 C -3.6177 0.0703 1.6242 C.2 1 RES1 0.0000 10 C -3.9212 0.0650 2.9726 C.2 1 RES1 0.0000 11 C -2.8709 0.0298 3.8843 C.2 1 RES1 0.0000 12 C -1.5654 0.0063 3.4191 C.2 1 RES1 0.0000 13 RU -1.8285 0.1654 -0.8707 RU 1 RES1 0.0000 14 C -2.1815 0.9264 -2.9138 C.ar 1 RES1 0.0000 15 C -1.2411 -0.1202 -2.9837 C.ar 1 RES1 0.0000 16 C -1.5458 -1.3514 -2.3556 C.3 1 RES1 0.0000 17 C -2.8169 -1.5283 -1.7333 C.3 1 RES1 0.0000 18 C -3.8180 -0.5154 -1.8273 C.3 1 RES1 0.0000 19 C -3.4969 0.7136 -2.3938 C.3 1 RES1 0.0000 20 H 1.2731 -0.0175 -1.7376 H 1 RES1 0.0000 21 H 3.3723 -0.0169 -0.4675 H 1 RES1 0.0000 22 H 3.3362 -0.0095 2.0056 H 1 RES1 0.0000 23 H 1.1936 0.0076 3.2116 H 1 RES1 0.0000 24 H -0.7376 -0.0153 4.1108 H 1 RES1 0.0000 25 H -3.0686 0.0218 4.9473 H 1 RES1 0.0000 26 H -4.9517 0.0852 3.2934 H 1 RES1 0.0000 27 H -4.3904 0.1000 0.8713 H 1 RES1 0.0000 28 H -0.8001 -2.1278 -2.2835 H 1 RES1 0.0000 29 H -0.2613 0.0574 -3.3963 H 1 RES1 0.0000 30 H -1.9057 1.9102 -3.2636 H 1 RES1 0.0000 31 H -4.2021 1.5302 -2.3717 H 1 RES1 0.0000 32 H -4.7794 -0.6687 -1.3611 H 1 RES1 0.0000 33 H -3.0235 -2.4428 -1.1986 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 13 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 21 1 12 6 20 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 27 1 19 10 11 1 20 10 26 1 21 11 12 1 22 11 25 1 23 12 24 1 24 13 14 1 25 13 15 1 26 13 16 1 27 13 17 1 28 13 18 1 29 13 19 1 30 14 15 ar 31 14 19 1 32 14 30 1 33 15 16 1 34 15 29 1 35 16 17 1 36 16 28 1 37 17 18 1 38 17 33 1 39 18 19 1 40 18 32 1 41 19 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_a_cf3 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4007 C.ar 1 RES1 0.0000 3 C 1.2161 0.0000 2.0853 C.ar 1 RES1 0.0000 4 C 2.4136 0.0349 1.3819 C.ar 1 RES1 0.0000 5 C 2.4082 0.0644 -0.0100 C.ar 1 RES1 0.0000 6 C 1.1999 0.0384 -0.7005 C.ar 1 RES1 0.0000 7 C -1.2739 0.0370 2.1444 C.2 1 RES1 0.0000 8 N -2.1970 0.9429 1.7532 N.pl3 1 RES1 0.0000 9 C -3.3833 1.0068 2.3761 C.2 1 RES1 0.0000 10 C -3.7052 0.1724 3.4301 C.2 1 RES1 0.0000 11 C -2.7596 -0.7522 3.8581 C.2 1 RES1 0.0000 12 C -1.5346 -0.8180 3.2112 C.2 1 RES1 0.0000 13 CU -1.7495 2.2613 0.3340 CU 1 RES1 0.0000 14 O -2.9531 1.5740 -1.1317 O.3 1 RES1 0.0000 15 C -2.4200 2.4327 -1.8826 C.3 1 RES1 0.0000 16 C -2.7918 2.4837 -3.3790 C.3 1 RES1 0.0000 17 F -2.6674 3.7193 -3.8593 F 1 RES1 0.0000 18 N -0.4817 3.3422 1.4175 N.pl3 1 RES1 0.0000 19 C -0.9348 4.1081 2.4340 C.2 1 RES1 0.0000 20 C -0.0406 4.7783 3.2639 C.2 1 RES1 0.0000 21 C 1.3221 4.6746 3.0278 C.2 1 RES1 0.0000 22 C 1.7702 3.8981 1.9654 C.2 1 RES1 0.0000 23 C 0.8358 3.2428 1.1857 C.2 1 RES1 0.0000 24 C -2.3957 4.1997 2.6184 C.ar 1 RES1 0.0000 25 C -3.2330 4.4385 1.5215 C.ar 1 RES1 0.0000 26 C -4.6132 4.4584 1.6856 C.ar 1 RES1 0.0000 27 C -5.1678 4.2515 2.9455 C.ar 1 RES1 0.0000 28 C -4.3381 4.0404 4.0433 C.ar 1 RES1 0.0000 29 C -2.9584 4.0171 3.8823 C.ar 1 RES1 0.0000 30 O -1.5450 3.2162 -1.4281 O.3 1 RES1 0.0000 31 F -1.9502 1.6736 -4.0435 F 1 RES1 0.0000 32 F -4.0390 2.0624 -3.5766 F 1 RES1 0.0000 33 H 1.1304 2.6047 0.3648 H 1 RES1 0.0000 34 H 2.8215 3.7936 1.7435 H 1 RES1 0.0000 35 H 2.0253 5.2016 3.6580 H 1 RES1 0.0000 36 H -0.4262 5.3931 4.0634 H 1 RES1 0.0000 37 H -2.3154 3.8308 4.7319 H 1 RES1 0.0000 38 H -4.7664 3.8903 5.0247 H 1 RES1 0.0000 39 H -6.2411 4.2713 3.0734 H 1 RES1 0.0000 40 H -5.2521 4.6554 0.8361 H 1 RES1 0.0000 41 H -2.8033 4.6620 0.5526 H 1 RES1 0.0000 42 H -0.9351 -0.0828 -0.5402 H 1 RES1 0.0000 43 H 1.1903 0.0280 -1.7815 H 1 RES1 0.0000 44 H 3.3418 0.0903 -0.5547 H 1 RES1 0.0000 45 H 3.3516 0.0429 1.9198 H 1 RES1 0.0000 46 H 1.2211 -0.0003 3.1669 H 1 RES1 0.0000 47 H -4.0694 1.7629 2.0220 H 1 RES1 0.0000 48 H -4.6722 0.2545 3.9030 H 1 RES1 0.0000 49 H -2.9778 -1.4209 4.6793 H 1 RES1 0.0000 50 H -0.7861 -1.5406 3.5004 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 42 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 46 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 44 1 12 6 43 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 47 1 19 10 11 1 20 10 48 1 21 11 12 1 22 11 49 1 23 12 50 1 24 13 14 1 25 13 15 1 26 13 18 1 27 13 30 1 28 14 15 1 29 15 16 1 30 15 30 1 31 16 17 1 32 16 31 1 33 16 32 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 24 1 38 20 21 1 39 20 36 1 40 21 22 1 41 21 35 1 42 22 23 2 43 22 34 1 44 23 33 1 45 24 25 ar 46 24 29 ar 47 25 26 ar 48 25 41 1 49 26 27 ar 50 26 40 1 51 27 28 ar 52 27 39 1 53 28 29 ar 54 28 38 1 55 29 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_b_cf3 50 53 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4041 C.ar 1 RES1 0.0000 3 C 1.2168 0.0000 2.0867 C.ar 1 RES1 0.0000 4 C 2.4105 0.0184 1.3806 C.ar 1 RES1 0.0000 5 C 2.4059 0.0467 -0.0120 C.ar 1 RES1 0.0000 6 C 1.2003 0.0356 -0.7023 C.ar 1 RES1 0.0000 7 C -1.2793 -0.0018 2.1354 C.2 1 RES1 0.0000 8 N -2.2414 0.8319 1.6781 N.3 1 RES1 0.0000 9 C -3.4569 0.8374 2.2476 C.2 1 RES1 0.0000 10 C -3.7586 0.0294 3.3282 C.2 1 RES1 0.0000 11 C -2.7688 -0.8058 3.8339 C.2 1 RES1 0.0000 12 C -1.5201 -0.8243 3.2294 C.2 1 RES1 0.0000 13 CU -1.7415 2.1160 0.2972 CU 1 RES1 0.0000 14 O -3.4477 2.3070 -0.5096 O.3 1 RES1 0.0000 15 C -4.2545 3.3281 -0.5724 C.2 1 RES1 0.0000 16 O -5.1661 3.4628 -1.3431 O.2 1 RES1 0.0000 17 N -0.7575 3.2875 -0.9047 N.pl3 1 RES1 0.0000 18 C 0.3839 3.8681 -0.4705 C.2 1 RES1 0.0000 19 C 1.1675 4.6134 -1.3454 C.2 1 RES1 0.0000 20 C 0.7605 4.7759 -2.6610 C.2 1 RES1 0.0000 21 C -0.4297 4.1933 -3.0833 C.2 1 RES1 0.0000 22 C -1.1636 3.4551 -2.1747 C.2 1 RES1 0.0000 23 C 0.7379 3.6865 0.9484 C.ar 1 RES1 0.0000 24 C 2.0525 3.4047 1.3231 C.ar 1 RES1 0.0000 25 C 2.3716 3.2194 2.6604 C.ar 1 RES1 0.0000 26 C 1.3835 3.3033 3.6379 C.ar 1 RES1 0.0000 27 C 0.0742 3.5979 3.2765 C.ar 1 RES1 0.0000 28 C -0.2482 3.8029 1.9395 C.ar 1 RES1 0.0000 29 C -3.9593 4.4558 0.4655 C.3 1 RES1 0.0000 30 F -3.6790 3.9310 1.6962 F 1 RES1 0.0000 31 F -2.8488 5.1440 0.0942 F 1 RES1 0.0000 32 F -4.9540 5.3081 0.6023 F 1 RES1 0.0000 33 H -2.0956 2.9769 -2.4386 H 1 RES1 0.0000 34 H -0.7890 4.3072 -4.0949 H 1 RES1 0.0000 35 H 1.3561 5.3637 -3.3458 H 1 RES1 0.0000 36 H 2.0684 5.0797 -0.9761 H 1 RES1 0.0000 37 H 2.8150 3.3076 0.5633 H 1 RES1 0.0000 38 H 3.3922 2.9996 2.9416 H 1 RES1 0.0000 39 H 1.6395 3.1609 4.6787 H 1 RES1 0.0000 40 H -0.6897 3.7083 4.0334 H 1 RES1 0.0000 41 H -1.2387 4.1555 1.6831 H 1 RES1 0.0000 42 H -0.9297 -0.1342 -0.5420 H 1 RES1 0.0000 43 H 1.1904 0.0164 -1.7831 H 1 RES1 0.0000 44 H 3.3405 0.0578 -0.5555 H 1 RES1 0.0000 45 H 3.3491 0.0224 1.9168 H 1 RES1 0.0000 46 H 1.2232 0.0112 3.1673 H 1 RES1 0.0000 47 H -4.1756 1.5145 1.8153 H 1 RES1 0.0000 48 H -4.7474 0.0611 3.7605 H 1 RES1 0.0000 49 H -2.9731 -1.4481 4.6795 H 1 RES1 0.0000 50 H -0.7398 -1.4870 3.5728 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 42 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 46 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 44 1 12 6 43 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 47 1 19 10 11 1 20 10 48 1 21 11 12 1 22 11 49 1 23 12 50 1 24 13 14 1 25 13 17 1 26 14 15 1 27 15 16 2 28 15 29 1 29 17 18 1 30 17 22 1 31 18 19 1 32 18 23 1 33 19 20 1 34 19 36 1 35 20 21 1 36 20 35 1 37 21 22 2 38 21 34 1 39 22 33 1 40 23 24 ar 41 23 28 ar 42 24 25 ar 43 24 37 1 44 25 26 ar 45 25 38 1 46 26 27 ar 47 26 39 1 48 27 28 ar 49 27 40 1 50 28 41 1 51 29 30 1 52 29 31 1 53 29 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_TS_1a3b_cf3_D3 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3939 C.2 1 RES1 0.0000 3 N 1.1599 0.0000 2.0820 N.pl3 1 RES1 0.0000 4 C 2.3223 -0.0088 1.4275 C.2 1 RES1 0.0000 5 C 2.3963 -0.0048 0.0438 C.2 1 RES1 0.0000 6 C 1.2095 0.0010 -0.6786 C.2 1 RES1 0.0000 7 C -1.2282 -0.0414 2.2173 C.ar 1 RES1 0.0000 8 C -1.1393 -0.5866 3.5198 C.ar 1 RES1 0.0000 9 C -2.2867 -0.6283 4.3199 C.ar 1 RES1 0.0000 10 C -3.5042 -0.1505 3.8489 C.ar 1 RES1 0.0000 11 C -3.5773 0.3914 2.5686 C.ar 1 RES1 0.0000 12 C -2.4509 0.4432 1.7546 C.ar 1 RES1 0.0000 13 CU 0.7698 -0.0437 4.2069 CU 1 RES1 0.0000 14 O 1.5478 -1.7647 4.7370 O.3 1 RES1 0.0000 15 C 1.0571 -2.8315 4.3160 C.2 1 RES1 0.0000 16 O 0.0017 -2.9549 3.6404 O.3 1 RES1 0.0000 17 N 0.4522 1.8732 4.7218 N.3 1 RES1 0.0000 18 C 1.5416 2.6757 4.7078 C.2 1 RES1 0.0000 19 C 1.4203 4.0477 4.9069 C.2 1 RES1 0.0000 20 C 0.1689 4.5967 5.1362 C.2 1 RES1 0.0000 21 C -0.9408 3.7608 5.1609 C.2 1 RES1 0.0000 22 C -0.7570 2.4080 4.9458 C.2 1 RES1 0.0000 23 C 2.8400 2.0186 4.4684 C.ar 1 RES1 0.0000 24 C 3.1375 0.8122 5.1161 C.ar 1 RES1 0.0000 25 C 4.3180 0.1308 4.8336 C.ar 1 RES1 0.0000 26 C 5.2248 0.6662 3.9289 C.ar 1 RES1 0.0000 27 C 4.9503 1.8833 3.3069 C.ar 1 RES1 0.0000 28 C 3.7633 2.5532 3.5668 C.ar 1 RES1 0.0000 29 C 1.8317 -4.1265 4.6831 C.3 1 RES1 0.0000 30 F 1.7598 -4.3142 6.0069 F 1 RES1 0.0000 31 F 3.1192 -3.9841 4.3405 F 1 RES1 0.0000 32 F 1.3365 -5.1910 4.0657 F 1 RES1 0.0000 33 H 3.2114 -0.0150 2.0421 H 1 RES1 0.0000 34 H 3.3569 -0.0118 -0.4494 H 1 RES1 0.0000 35 H 1.2250 -0.0072 -1.7596 H 1 RES1 0.0000 36 H -0.9315 -0.0305 -0.5445 H 1 RES1 0.0000 37 H -2.5305 0.8826 0.7697 H 1 RES1 0.0000 38 H -4.5181 0.7771 2.2003 H 1 RES1 0.0000 39 H -4.3894 -0.2051 4.4678 H 1 RES1 0.0000 40 H -2.2314 -1.0680 5.3079 H 1 RES1 0.0000 41 H -0.4973 -1.8433 3.5742 H 1 RES1 0.0000 42 H -1.5878 1.7202 4.9333 H 1 RES1 0.0000 43 H -1.9338 4.1451 5.3399 H 1 RES1 0.0000 44 H 0.0614 5.6595 5.3026 H 1 RES1 0.0000 45 H 2.3073 4.6635 4.9044 H 1 RES1 0.0000 46 H 2.4985 0.4476 5.9122 H 1 RES1 0.0000 47 H 4.5271 -0.8031 5.3349 H 1 RES1 0.0000 48 H 6.1483 0.1462 3.7159 H 1 RES1 0.0000 49 H 5.6588 2.3028 2.6062 H 1 RES1 0.0000 50 H 3.5390 3.4763 3.0504 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 36 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 33 1 10 5 6 1 11 5 34 1 12 6 35 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 13 1 17 9 10 ar 18 9 40 1 19 10 11 ar 20 10 39 1 21 11 12 ar 22 11 38 1 23 12 37 1 24 13 14 1 25 13 17 1 26 14 15 1 27 15 16 1 28 15 29 1 29 16 41 1 30 17 18 1 31 17 22 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 45 1 36 20 21 1 37 20 44 1 38 21 22 2 39 21 43 1 40 22 42 1 41 23 24 ar 42 23 28 ar 43 24 25 ar 44 24 46 1 45 25 26 ar 46 25 47 1 47 26 27 ar 48 26 48 1 49 27 28 ar 50 27 49 1 51 28 50 1 52 29 30 1 53 29 31 1 54 29 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_3_b_cf3 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3976 C.ar 1 RES1 0.0000 3 C 1.2163 0.0000 2.1040 C.ar 1 RES1 0.0000 4 C 2.4099 0.0329 1.4009 C.ar 1 RES1 0.0000 5 C 2.4074 0.0364 0.0040 C.ar 1 RES1 0.0000 6 C 1.2035 0.0129 -0.6924 C.ar 1 RES1 0.0000 7 C -1.2296 0.0279 2.2000 C.2 1 RES1 0.0000 8 N -1.0369 0.0406 3.5408 N.pl3 1 RES1 0.0000 9 C -2.0760 0.1052 4.3804 C.2 1 RES1 0.0000 10 C -3.3831 0.1488 3.9322 C.2 1 RES1 0.0000 11 C -3.6057 0.1192 2.5576 C.2 1 RES1 0.0000 12 C -2.5282 0.0607 1.6903 C.2 1 RES1 0.0000 13 CU 0.8734 -0.0800 4.0402 CU 1 RES1 0.0000 14 O 0.1599 -1.5043 5.8929 O.3 1 RES1 0.0000 15 C 0.0124 -2.6962 5.7774 C.2 1 RES1 0.0000 16 C 0.2788 -3.4133 4.4245 C.3 1 RES1 0.0000 17 F -0.6320 -2.9924 3.5377 F 1 RES1 0.0000 18 N 2.6290 -0.0339 4.9712 N.3 1 RES1 0.0000 19 C 2.7661 0.6706 6.1167 C.2 1 RES1 0.0000 20 C 3.9445 0.5989 6.8566 C.2 1 RES1 0.0000 21 C 4.9901 -0.1921 6.4071 C.2 1 RES1 0.0000 22 C 4.8404 -0.9026 5.2211 C.2 1 RES1 0.0000 23 C 3.6442 -0.7964 4.5361 C.2 1 RES1 0.0000 24 C 1.6257 1.5008 6.5504 C.ar 1 RES1 0.0000 25 C 1.1900 1.4572 7.8767 C.ar 1 RES1 0.0000 26 C 0.0902 2.2043 8.2770 C.ar 1 RES1 0.0000 27 C -0.5816 3.0078 7.3591 C.ar 1 RES1 0.0000 28 C -0.1411 3.0737 6.0415 C.ar 1 RES1 0.0000 29 C 0.9603 2.3281 5.6381 C.ar 1 RES1 0.0000 30 O -0.3900 -3.5250 6.7175 O.3 1 RES1 0.0000 31 F 1.4953 -3.0523 3.9835 F 1 RES1 0.0000 32 F 0.2275 -4.7323 4.5131 F 1 RES1 0.0000 33 H 3.3594 0.0660 1.9205 H 1 RES1 0.0000 34 H 3.3440 0.0608 -0.5374 H 1 RES1 0.0000 35 H 1.2024 0.0131 -1.7734 H 1 RES1 0.0000 36 H -0.9291 -0.0057 -0.5536 H 1 RES1 0.0000 37 H -2.6859 0.0451 0.6233 H 1 RES1 0.0000 38 H -4.6137 0.1464 2.1669 H 1 RES1 0.0000 39 H -4.1986 0.2046 4.6376 H 1 RES1 0.0000 40 H -1.8336 0.1219 5.4337 H 1 RES1 0.0000 41 H 1.3348 2.4276 4.6271 H 1 RES1 0.0000 42 H -0.6393 3.7202 5.3326 H 1 RES1 0.0000 43 H -1.4348 3.5923 7.6747 H 1 RES1 0.0000 44 H -0.2445 2.1597 9.3043 H 1 RES1 0.0000 45 H 1.7019 0.8205 8.5857 H 1 RES1 0.0000 46 H 3.4650 -1.3376 3.6193 H 1 RES1 0.0000 47 H 5.6294 -1.5295 4.8332 H 1 RES1 0.0000 48 H 5.9127 -0.2469 6.9683 H 1 RES1 0.0000 49 H 4.0326 1.1823 7.7609 H 1 RES1 0.0000 50 H -0.5584 -3.0334 7.5383 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 36 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 34 1 12 6 35 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 40 1 19 10 11 1 20 10 39 1 21 11 12 1 22 11 38 1 23 12 37 1 24 13 14 1 25 13 18 1 26 14 15 1 27 15 16 1 28 15 30 1 29 16 17 1 30 16 31 1 31 16 32 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 24 1 36 20 21 1 37 20 49 1 38 21 22 1 39 21 48 1 40 22 23 2 41 22 47 1 42 23 46 1 43 24 25 ar 44 24 29 ar 45 25 26 ar 46 25 45 1 47 26 27 ar 48 26 44 1 49 27 28 ar 50 27 43 1 51 28 29 ar 52 28 42 1 53 29 41 1 54 30 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_4_a_cf3 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4060 C.ar 1 RES1 0.0000 3 C 1.2140 0.0000 2.0974 C.ar 1 RES1 0.0000 4 C 2.4122 -0.0102 1.3947 C.ar 1 RES1 0.0000 5 C 2.4079 -0.0290 0.0043 C.ar 1 RES1 0.0000 6 C 1.1968 -0.0250 -0.6938 C.ar 1 RES1 0.0000 7 C -1.3093 -0.0265 2.0713 C.2 1 RES1 0.0000 8 N -2.3743 -0.0588 1.2319 N.pl3 1 RES1 0.0000 9 C -3.6249 -0.1064 1.7088 C.2 1 RES1 0.0000 10 C -3.8903 -0.1169 3.0655 C.2 1 RES1 0.0000 11 C -2.8124 -0.0785 3.9461 C.2 1 RES1 0.0000 12 C -1.5198 -0.0352 3.4492 C.2 1 RES1 0.0000 13 CU -1.8565 0.0362 -0.6501 CU 1 RES1 0.0000 14 N -2.0654 0.4326 -2.5641 N.3 1 RES1 0.0000 15 C -3.2671 0.1753 -3.1319 C.2 1 RES1 0.0000 16 C -3.5457 0.5958 -4.4281 C.2 1 RES1 0.0000 17 C -2.5727 1.2700 -5.1511 C.2 1 RES1 0.0000 18 C -1.3371 1.5165 -4.5626 C.2 1 RES1 0.0000 19 C -1.1247 1.0866 -3.2661 C.2 1 RES1 0.0000 20 C -4.2535 -0.5503 -2.3059 C.ar 1 RES1 0.0000 21 C -3.8821 -1.7203 -1.6293 C.ar 1 RES1 0.0000 22 C -4.7975 -2.3821 -0.8190 C.ar 1 RES1 0.0000 23 C -6.0883 -1.8840 -0.6781 C.ar 1 RES1 0.0000 24 C -6.4671 -0.7286 -1.3579 C.ar 1 RES1 0.0000 25 C -5.5572 -0.0662 -2.1722 C.ar 1 RES1 0.0000 26 H 1.2172 -0.0565 -1.7761 H 1 RES1 0.0000 27 H 3.3430 -0.0497 -0.5396 H 1 RES1 0.0000 28 H 3.3499 -0.0109 1.9324 H 1 RES1 0.0000 29 H 1.2329 0.0025 3.1787 H 1 RES1 0.0000 30 H -0.6761 -0.0091 4.1209 H 1 RES1 0.0000 31 H -2.9804 -0.0846 5.0142 H 1 RES1 0.0000 32 H -4.9098 -0.1546 3.4183 H 1 RES1 0.0000 33 H -4.4166 -0.1474 0.9730 H 1 RES1 0.0000 34 H -2.8966 -2.1426 -1.7837 H 1 RES1 0.0000 35 H -4.5072 -3.2932 -0.3146 H 1 RES1 0.0000 36 H -6.8024 -2.4010 -0.0520 H 1 RES1 0.0000 37 H -7.4719 -0.3434 -1.2532 H 1 RES1 0.0000 38 H -5.8478 0.8378 -2.6902 H 1 RES1 0.0000 39 H -0.1959 1.2737 -2.7481 H 1 RES1 0.0000 40 H -0.5540 2.0396 -5.0908 H 1 RES1 0.0000 41 H -2.7730 1.5946 -6.1629 H 1 RES1 0.0000 42 H -4.5106 0.3728 -4.8584 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 13 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 27 1 12 6 26 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 32 1 21 11 12 1 22 11 31 1 23 12 30 1 24 13 14 1 25 14 15 1 26 14 19 1 27 15 16 1 28 15 20 1 29 16 17 1 30 16 42 1 31 17 18 1 32 17 41 1 33 18 19 2 34 18 40 1 35 19 39 1 36 20 21 ar 37 20 25 ar 38 21 22 ar 39 21 34 1 40 22 23 ar 41 22 35 1 42 23 24 ar 43 23 36 1 44 24 25 ar 45 24 37 1 46 25 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_5_a_cf3 29 33 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0000 0.0000 0.0000 N.pl3 1 RES1 0.0000 2 C 0.0000 0.0000 1.3534 C.2 1 RES1 0.0000 3 C 1.1905 0.0000 2.0636 C.2 1 RES1 0.0000 4 C 2.3884 0.0164 1.3585 C.2 1 RES1 0.0000 5 C 2.3718 0.0230 -0.0332 C.2 1 RES1 0.0000 6 C 1.1515 0.0081 -0.6865 C.2 1 RES1 0.0000 7 C -1.3538 -0.0424 1.9301 C.ar 1 RES1 0.0000 8 C -1.6952 -0.9243 2.9489 C.ar 1 RES1 0.0000 9 C -3.0272 -1.0557 3.3308 C.ar 1 RES1 0.0000 10 C -4.0318 -0.3238 2.6956 C.ar 1 RES1 0.0000 11 C -3.7039 0.5804 1.6973 C.ar 1 RES1 0.0000 12 C -2.3669 0.7319 1.3103 C.ar 1 RES1 0.0000 13 CU -1.7816 -0.1378 -0.7418 CU 1 RES1 0.0000 14 O -3.4663 -0.3636 -1.6715 O.3 1 RES1 0.0000 15 C -2.8164 -0.6666 -2.7158 C.3 1 RES1 0.0000 16 C -3.5721 -1.0718 -3.9999 C.3 1 RES1 0.0000 17 F -4.6767 -0.3424 -4.1333 F 1 RES1 0.0000 18 O -1.5582 -0.6685 -2.6746 O.3 1 RES1 0.0000 19 F -2.8013 -0.9080 -5.0692 F 1 RES1 0.0000 20 F -3.9080 -2.3635 -3.8919 F 1 RES1 0.0000 21 H 1.0672 -0.0117 -1.7641 H 1 RES1 0.0000 22 H 3.2866 0.0320 -0.6066 H 1 RES1 0.0000 23 H 3.3294 0.0261 1.8908 H 1 RES1 0.0000 24 H 1.1721 0.0030 3.1433 H 1 RES1 0.0000 25 H -0.9321 -1.5344 3.4119 H 1 RES1 0.0000 26 H -3.2877 -1.7512 4.1166 H 1 RES1 0.0000 27 H -5.0621 -0.4485 2.9966 H 1 RES1 0.0000 28 H -4.4677 1.1870 1.2319 H 1 RES1 0.0000 29 H -2.0899 1.6047 0.7201 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 24 1 8 4 5 1 9 4 23 1 10 5 6 2 11 5 22 1 12 6 21 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 25 1 17 9 10 ar 18 9 26 1 19 10 11 ar 20 10 27 1 21 11 12 ar 22 11 28 1 23 12 13 1 24 12 29 1 25 13 14 1 26 13 15 1 27 13 18 1 28 14 15 1 29 15 16 1 30 15 18 1 31 16 17 1 32 16 19 1 33 16 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_a_cf3 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3954 C.ar 1 RES1 0.0000 3 C 1.2175 0.0000 2.0828 C.ar 1 RES1 0.0000 4 C 2.4156 -0.0172 1.3817 C.ar 1 RES1 0.0000 5 C 2.4089 -0.0367 -0.0103 C.ar 1 RES1 0.0000 6 C 1.2001 -0.0268 -0.6991 C.ar 1 RES1 0.0000 7 C -1.2755 0.0342 2.1333 C.2 1 RES1 0.0000 8 N -1.4780 -0.8303 3.1536 N.pl3 1 RES1 0.0000 9 C -2.6029 -0.7583 3.8869 C.2 1 RES1 0.0000 10 C -3.5986 0.1581 3.6204 C.2 1 RES1 0.0000 11 C -3.4294 1.0293 2.5512 C.2 1 RES1 0.0000 12 C -2.2611 0.9659 1.8112 C.2 1 RES1 0.0000 13 PD -0.2234 -2.3676 3.6215 PD 1 RES1 0.0000 14 O 1.0386 -3.7212 4.5587 O.3 1 RES1 0.0000 15 C 0.9120 -3.0487 5.6212 C.3 1 RES1 0.0000 16 C 1.7039 -3.4418 6.8840 C.3 1 RES1 0.0000 17 F 1.0601 -3.0516 7.9814 F 1 RES1 0.0000 18 N -0.2938 -3.0793 1.7123 N.pl3 1 RES1 0.0000 19 C -1.4366 -3.3550 1.0434 C.2 1 RES1 0.0000 20 C -1.3811 -3.7052 -0.3047 C.2 1 RES1 0.0000 21 C -0.1604 -3.8020 -0.9505 C.2 1 RES1 0.0000 22 C 1.0033 -3.5537 -0.2333 C.2 1 RES1 0.0000 23 C 0.8948 -3.1918 1.0933 C.2 1 RES1 0.0000 24 C -2.7253 -3.3115 1.7578 C.ar 1 RES1 0.0000 25 C -3.8084 -2.6298 1.2017 C.ar 1 RES1 0.0000 26 C -5.0263 -2.5900 1.8681 C.ar 1 RES1 0.0000 27 C -5.1769 -3.2455 3.0861 C.ar 1 RES1 0.0000 28 C -4.1056 -3.9437 3.6365 C.ar 1 RES1 0.0000 29 C -2.8840 -3.9761 2.9776 C.ar 1 RES1 0.0000 30 O 0.1683 -2.0269 5.6300 O.3 1 RES1 0.0000 31 F 1.8928 -4.7585 6.9275 F 1 RES1 0.0000 32 F 2.8980 -2.8321 6.8398 F 1 RES1 0.0000 33 H 1.7645 -2.9588 1.6875 H 1 RES1 0.0000 34 H 1.9797 -3.6268 -0.6871 H 1 RES1 0.0000 35 H -0.1158 -4.0835 -1.9934 H 1 RES1 0.0000 36 H -2.3043 -3.9313 -0.8167 H 1 RES1 0.0000 37 H -3.6897 -2.1167 0.2569 H 1 RES1 0.0000 38 H -5.8581 -2.0517 1.4353 H 1 RES1 0.0000 39 H -6.1290 -3.2242 3.5982 H 1 RES1 0.0000 40 H -4.2262 -4.4758 4.5701 H 1 RES1 0.0000 41 H -2.0595 -4.5397 3.3927 H 1 RES1 0.0000 42 H 1.2233 0.0422 3.1634 H 1 RES1 0.0000 43 H 3.3529 0.0014 1.9204 H 1 RES1 0.0000 44 H 3.3426 -0.0458 -0.5556 H 1 RES1 0.0000 45 H 1.1918 -0.0362 -1.7802 H 1 RES1 0.0000 46 H -0.9399 0.0029 -0.5353 H 1 RES1 0.0000 47 H -2.6960 -1.4768 4.6862 H 1 RES1 0.0000 48 H -4.4856 0.1745 4.2348 H 1 RES1 0.0000 49 H -4.1900 1.7584 2.3085 H 1 RES1 0.0000 50 H -2.0746 1.6531 0.9997 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 42 1 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 44 1 12 6 45 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 47 1 19 10 11 1 20 10 48 1 21 11 12 1 22 11 49 1 23 12 50 1 24 13 14 1 25 13 15 1 26 13 18 1 27 13 30 1 28 14 15 1 29 15 16 1 30 15 30 1 31 16 17 1 32 16 31 1 33 16 32 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 24 1 38 20 21 1 39 20 36 1 40 21 22 1 41 21 35 1 42 22 23 2 43 22 34 1 44 23 33 1 45 24 25 ar 46 24 29 ar 47 25 26 ar 48 25 37 1 49 26 27 ar 50 26 38 1 51 27 28 ar 52 27 39 1 53 28 29 ar 54 28 40 1 55 29 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_b_cf3 50 55 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3821 C.2 1 RES1 0.0000 3 N 1.1476 0.0000 2.0864 N.3 1 RES1 0.0000 4 C 2.3362 0.0056 1.4750 C.2 1 RES1 0.0000 5 C 2.4046 -0.0225 0.0891 C.2 1 RES1 0.0000 6 C 1.2292 -0.0236 -0.6531 C.2 1 RES1 0.0000 7 C -1.1759 0.0533 2.2821 C.ar 1 RES1 0.0000 8 C -1.2733 -0.8999 3.3306 C.ar 1 RES1 0.0000 9 C -2.3682 -0.8400 4.2165 C.ar 1 RES1 0.0000 10 C -3.3207 0.1445 4.0730 C.ar 1 RES1 0.0000 11 C -3.2189 1.0775 3.0308 C.ar 1 RES1 0.0000 12 C -2.1609 1.0393 2.1446 C.ar 1 RES1 0.0000 13 PD 0.5883 0.3318 4.0062 PD 1 RES1 0.0000 14 O 2.4211 1.0224 4.5068 O.3 1 RES1 0.0000 15 C 3.4889 0.2847 4.6241 C.2 1 RES1 0.0000 16 O 4.5293 0.4540 4.0382 O.2 1 RES1 0.0000 17 N -0.1347 0.7473 5.8798 N.pl3 1 RES1 0.0000 18 C -0.7961 1.8946 6.1591 C.2 1 RES1 0.0000 19 C -1.3348 2.0894 7.4310 C.2 1 RES1 0.0000 20 C -1.1895 1.1207 8.4090 C.2 1 RES1 0.0000 21 C -0.5000 -0.0461 8.1028 C.2 1 RES1 0.0000 22 C 0.0107 -0.1937 6.8287 C.2 1 RES1 0.0000 23 C -0.9588 2.9250 5.1139 C.ar 1 RES1 0.0000 24 C -2.2182 3.4987 4.9167 C.ar 1 RES1 0.0000 25 C -2.4061 4.4671 3.9404 C.ar 1 RES1 0.0000 26 C -1.3338 4.8797 3.1552 C.ar 1 RES1 0.0000 27 C -0.0711 4.3342 3.3650 C.ar 1 RES1 0.0000 28 C 0.1222 3.3655 4.3424 C.ar 1 RES1 0.0000 29 C 3.3715 -0.8866 5.6453 C.3 1 RES1 0.0000 30 F 4.5025 -1.5532 5.7918 F 1 RES1 0.0000 31 F 2.4191 -1.7762 5.2253 F 1 RES1 0.0000 32 F 2.9754 -0.4398 6.8529 F 1 RES1 0.0000 33 H 3.2172 0.0552 2.0983 H 1 RES1 0.0000 34 H 3.3713 -0.0335 -0.3919 H 1 RES1 0.0000 35 H 1.2685 -0.0383 -1.7334 H 1 RES1 0.0000 36 H -0.9338 0.0088 -0.5428 H 1 RES1 0.0000 37 H -2.0699 1.7794 1.3626 H 1 RES1 0.0000 38 H -3.9720 1.8446 2.9256 H 1 RES1 0.0000 39 H -4.1600 0.1897 4.7526 H 1 RES1 0.0000 40 H -2.4591 -1.5849 4.9941 H 1 RES1 0.0000 41 H -0.6642 -1.7960 3.3040 H 1 RES1 0.0000 42 H 1.1163 2.9872 4.5312 H 1 RES1 0.0000 43 H 0.7731 4.6799 2.7845 H 1 RES1 0.0000 44 H -1.4772 5.6393 2.3989 H 1 RES1 0.0000 45 H -3.3857 4.9015 3.7944 H 1 RES1 0.0000 46 H -3.0533 3.1696 5.5200 H 1 RES1 0.0000 47 H 0.5546 -1.0786 6.5418 H 1 RES1 0.0000 48 H -0.3500 -0.8288 8.8311 H 1 RES1 0.0000 49 H -1.5967 1.2779 9.3982 H 1 RES1 0.0000 50 H -1.8418 3.0196 7.6382 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 36 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 33 1 10 5 6 1 11 5 34 1 12 6 35 1 13 7 8 ar 14 7 12 ar 15 7 13 1 16 8 9 ar 17 8 13 1 18 8 41 1 19 9 10 ar 20 9 40 1 21 10 11 ar 22 10 39 1 23 11 12 ar 24 11 38 1 25 12 37 1 26 13 14 1 27 13 17 1 28 14 15 1 29 15 16 2 30 15 29 1 31 17 18 1 32 17 22 1 33 18 19 1 34 18 23 1 35 19 20 1 36 19 50 1 37 20 21 1 38 20 49 1 39 21 22 2 40 21 48 1 41 22 47 1 42 23 24 ar 43 23 28 ar 44 24 25 ar 45 24 46 1 46 25 26 ar 47 25 45 1 48 26 27 ar 49 26 44 1 50 27 28 ar 51 27 43 1 52 28 42 1 53 29 30 1 54 29 31 1 55 29 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_2_a_cf3 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3843 C.2 1 RES1 0.0000 3 N 1.1522 0.0000 2.0824 N.3 1 RES1 0.0000 4 C 2.3361 -0.0179 1.4622 C.2 1 RES1 0.0000 5 C 2.4039 -0.0449 0.0785 C.2 1 RES1 0.0000 6 C 1.2245 -0.0279 -0.6586 C.2 1 RES1 0.0000 7 C -1.1795 0.0346 2.2716 C.ar 1 RES1 0.0000 8 C -1.2005 -0.8318 3.3962 C.ar 1 RES1 0.0000 9 C -2.2767 -0.7670 4.2992 C.ar 1 RES1 0.0000 10 C -3.2976 0.1372 4.0929 C.ar 1 RES1 0.0000 11 C -3.2753 0.9773 2.9744 C.ar 1 RES1 0.0000 12 C -2.2246 0.9373 2.0751 C.ar 1 RES1 0.0000 13 PD 0.7250 0.3562 4.0268 PD 1 RES1 0.0000 14 O 2.6416 0.8084 4.4586 O.3 1 RES1 0.0000 15 C 3.0952 1.9205 3.9703 C.2 1 RES1 0.0000 16 O 2.4979 2.7706 3.3487 O.2 1 RES1 0.0000 17 N 0.2792 0.7527 5.9916 N.pl3 1 RES1 0.0000 18 C -0.6216 1.6595 6.4376 C.2 1 RES1 0.0000 19 C -0.8582 1.7722 7.8104 C.2 1 RES1 0.0000 20 C -0.1707 0.9810 8.7124 C.2 1 RES1 0.0000 21 C 0.7754 0.0822 8.2339 C.2 1 RES1 0.0000 22 C 0.9737 0.0049 6.8709 C.2 1 RES1 0.0000 23 C -1.3246 2.5522 5.4957 C.ar 1 RES1 0.0000 24 C -0.6565 3.1651 4.4315 C.ar 1 RES1 0.0000 25 C -1.3320 4.0490 3.5984 C.ar 1 RES1 0.0000 26 C -2.6716 4.3446 3.8241 C.ar 1 RES1 0.0000 27 C -3.3390 3.7531 4.8936 C.ar 1 RES1 0.0000 28 C -2.6704 2.8655 5.7227 C.ar 1 RES1 0.0000 29 C 4.6328 2.0277 4.1924 C.3 1 RES1 0.0000 30 F 5.0830 3.2455 3.9172 F 1 RES1 0.0000 31 F 5.2367 1.1522 3.3535 F 1 RES1 0.0000 32 F 4.9842 1.7126 5.4444 F 1 RES1 0.0000 33 H 3.2137 -0.0029 2.0913 H 1 RES1 0.0000 34 H 3.3685 -0.0697 -0.4059 H 1 RES1 0.0000 35 H 1.2588 -0.0389 -1.7391 H 1 RES1 0.0000 36 H -0.9353 0.0087 -0.5400 H 1 RES1 0.0000 37 H -2.1928 1.6186 1.2372 H 1 RES1 0.0000 38 H -4.0761 1.6861 2.8248 H 1 RES1 0.0000 39 H -4.1240 0.1918 4.7864 H 1 RES1 0.0000 40 H -2.3052 -1.4484 5.1377 H 1 RES1 0.0000 41 H -0.5509 -1.7006 3.4178 H 1 RES1 0.0000 42 H 1.7118 -0.6601 6.4480 H 1 RES1 0.0000 43 H 1.3581 -0.5410 8.8954 H 1 RES1 0.0000 44 H -0.3513 1.0805 9.7737 H 1 RES1 0.0000 45 H -1.5617 2.5159 8.1516 H 1 RES1 0.0000 46 H -3.1964 2.3999 6.5450 H 1 RES1 0.0000 47 H -4.3783 3.9853 5.0818 H 1 RES1 0.0000 48 H -3.1890 5.0457 3.1834 H 1 RES1 0.0000 49 H -0.7947 4.5283 2.7917 H 1 RES1 0.0000 50 H 0.4004 3.0059 4.2719 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 36 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 33 1 10 5 6 1 11 5 34 1 12 6 35 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 13 1 17 8 41 1 18 9 10 ar 19 9 40 1 20 10 11 ar 21 10 39 1 22 11 12 ar 23 11 38 1 24 12 37 1 25 13 14 1 26 13 17 1 27 14 15 1 28 15 16 2 29 15 29 1 30 17 18 1 31 17 22 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 45 1 36 20 21 1 37 20 44 1 38 21 22 2 39 21 43 1 40 22 42 1 41 23 24 ar 42 23 28 ar 43 24 25 ar 44 24 50 1 45 25 26 ar 46 25 49 1 47 26 27 ar 48 26 48 1 49 27 28 ar 50 27 47 1 51 28 46 1 52 29 30 1 53 29 31 1 54 29 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_TS_2a3a_cf3 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3990 C.ar 1 RES1 0.0000 3 C 1.2167 0.0000 2.0842 C.ar 1 RES1 0.0000 4 C 2.4141 0.0236 1.3818 C.ar 1 RES1 0.0000 5 C 2.4072 0.0333 -0.0097 C.ar 1 RES1 0.0000 6 C 1.1989 0.0152 -0.6995 C.ar 1 RES1 0.0000 7 C -1.2656 -0.0100 2.1534 C.2 1 RES1 0.0000 8 N -2.2450 0.8492 1.7937 N.3 1 RES1 0.0000 9 C -3.4112 0.8500 2.4642 C.2 1 RES1 0.0000 10 C -3.6613 0.0040 3.5258 C.2 1 RES1 0.0000 11 C -2.6581 -0.8777 3.9173 C.2 1 RES1 0.0000 12 C -1.4602 -0.8837 3.2247 C.2 1 RES1 0.0000 13 PD -1.8223 2.4650 0.5037 PD 1 RES1 0.0000 14 O -0.7280 3.2544 2.0550 O.3 1 RES1 0.0000 15 C -1.0171 4.4666 2.2472 C.2 1 RES1 0.0000 16 C -0.3399 5.1296 3.4734 C.3 1 RES1 0.0000 17 F -0.2062 4.2613 4.4775 F 1 RES1 0.0000 18 N -3.1489 1.9988 -0.9731 N.pl3 1 RES1 0.0000 19 C -3.1642 2.8587 -2.0265 C.2 1 RES1 0.0000 20 C -4.1351 2.7312 -3.0171 C.2 1 RES1 0.0000 21 C -5.0707 1.7137 -2.9399 C.2 1 RES1 0.0000 22 C -5.0190 0.8240 -1.8718 C.2 1 RES1 0.0000 23 C -4.0444 1.0029 -0.9080 C.2 1 RES1 0.0000 24 C -2.0699 3.8276 -2.0427 C.ar 1 RES1 0.0000 25 C -1.3307 4.0039 -0.8440 C.ar 1 RES1 0.0000 26 C -0.1189 4.7024 -0.9064 C.ar 1 RES1 0.0000 27 C 0.3135 5.2850 -2.0918 C.ar 1 RES1 0.0000 28 C -0.4569 5.1629 -3.2426 C.ar 1 RES1 0.0000 29 C -1.6341 4.4222 -3.2233 C.ar 1 RES1 0.0000 30 O -1.7329 5.1840 1.5154 O.2 1 RES1 0.0000 31 F -1.0312 6.1799 3.9022 F 1 RES1 0.0000 32 F 0.8827 5.5398 3.0933 F 1 RES1 0.0000 33 H -1.8159 4.4842 0.3407 H 1 RES1 0.0000 34 H 0.4636 4.8345 -0.0056 H 1 RES1 0.0000 35 H 1.2416 5.8388 -2.1136 H 1 RES1 0.0000 36 H -0.1288 5.6212 -4.1652 H 1 RES1 0.0000 37 H -2.1819 4.2727 -4.1431 H 1 RES1 0.0000 38 H -4.1491 3.4330 -3.8368 H 1 RES1 0.0000 39 H -5.8297 1.6125 -3.7029 H 1 RES1 0.0000 40 H -5.7221 0.0101 -1.7772 H 1 RES1 0.0000 41 H -3.9643 0.3468 -0.0561 H 1 RES1 0.0000 42 H -4.1451 1.5716 2.1343 H 1 RES1 0.0000 43 H -4.6121 0.0463 4.0357 H 1 RES1 0.0000 44 H -2.8132 -1.5542 4.7464 H 1 RES1 0.0000 45 H -0.6673 -1.5685 3.4851 H 1 RES1 0.0000 46 H 1.1911 0.0015 -1.7805 H 1 RES1 0.0000 47 H 3.3409 0.0471 -0.5547 H 1 RES1 0.0000 48 H 3.3515 0.0393 1.9200 H 1 RES1 0.0000 49 H 1.2215 0.0125 3.1656 H 1 RES1 0.0000 50 H -0.9375 -0.0437 -0.5370 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 49 1 8 4 5 ar 9 4 48 1 10 5 6 ar 11 5 47 1 12 6 46 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 42 1 19 10 11 1 20 10 43 1 21 11 12 1 22 11 44 1 23 12 45 1 24 13 14 1 25 13 18 1 26 13 25 1 27 13 33 1 28 14 15 1 29 15 16 1 30 15 30 2 31 16 17 1 32 16 31 1 33 16 32 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 24 1 38 20 21 1 39 20 38 1 40 21 22 1 41 21 39 1 42 22 23 2 43 22 40 1 44 23 41 1 45 24 25 ar 46 24 29 ar 47 25 26 ar 48 26 27 ar 49 26 34 1 50 27 28 ar 51 27 35 1 52 28 29 ar 53 28 36 1 54 29 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_a_cf3 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3966 C.ar 1 RES1 0.0000 3 C 1.2218 0.0000 2.1017 C.ar 1 RES1 0.0000 4 C 2.4169 -0.0032 1.3964 C.ar 1 RES1 0.0000 5 C 2.4031 -0.0027 0.0013 C.ar 1 RES1 0.0000 6 C 1.1997 -0.0003 -0.6959 C.ar 1 RES1 0.0000 7 C -1.2089 -0.0180 2.2073 C.2 1 RES1 0.0000 8 N -0.9779 -0.0110 3.5483 N.pl3 1 RES1 0.0000 9 C -2.0033 -0.0707 4.4099 C.2 1 RES1 0.0000 10 C -3.3189 -0.1152 3.9902 C.2 1 RES1 0.0000 11 C -3.5758 -0.1048 2.6218 C.2 1 RES1 0.0000 12 C -2.5178 -0.0610 1.7305 C.2 1 RES1 0.0000 13 PD 1.0024 0.0114 4.0701 PD 1 RES1 0.0000 14 O 0.6417 0.2103 6.2986 O.3 1 RES1 0.0000 15 C 0.2941 1.2702 6.7778 C.2 1 RES1 0.0000 16 C 0.0661 1.4375 8.3023 C.3 1 RES1 0.0000 17 F 0.6325 2.5594 8.7408 F 1 RES1 0.0000 18 N 3.0516 0.0298 4.4253 N.3 1 RES1 0.0000 19 C 3.7798 -1.1109 4.3988 C.2 1 RES1 0.0000 20 C 5.1724 -1.0571 4.4671 C.2 1 RES1 0.0000 21 C 5.8168 0.1622 4.5833 C.2 1 RES1 0.0000 22 C 5.0543 1.3243 4.6353 C.2 1 RES1 0.0000 23 C 3.6812 1.2128 4.5481 C.2 1 RES1 0.0000 24 C 3.0792 -2.4025 4.2870 C.ar 1 RES1 0.0000 25 C 2.0260 -2.7207 5.1509 C.ar 1 RES1 0.0000 26 C 1.3765 -3.9425 5.0360 C.ar 1 RES1 0.0000 27 C 1.7663 -4.8514 4.0570 C.ar 1 RES1 0.0000 28 C 2.8189 -4.5427 3.2011 C.ar 1 RES1 0.0000 29 C 3.4797 -3.3271 3.3210 C.ar 1 RES1 0.0000 30 O 0.0270 2.3708 6.1147 O.3 1 RES1 0.0000 31 F 0.5731 0.4011 8.9553 F 1 RES1 0.0000 32 F -1.2543 1.4941 8.5211 F 1 RES1 0.0000 33 H 3.0494 2.0884 4.5473 H 1 RES1 0.0000 34 H 5.5090 2.2990 4.7298 H 1 RES1 0.0000 35 H 6.8955 0.2078 4.6420 H 1 RES1 0.0000 36 H 5.7267 -1.9833 4.4483 H 1 RES1 0.0000 37 H 4.2911 -3.0821 2.6490 H 1 RES1 0.0000 38 H 3.1242 -5.2472 2.4401 H 1 RES1 0.0000 39 H 1.2576 -5.8013 3.9675 H 1 RES1 0.0000 40 H 0.5755 -4.1906 5.7187 H 1 RES1 0.0000 41 H 1.7432 -2.0290 5.9318 H 1 RES1 0.0000 42 H -1.7448 -0.0949 5.4580 H 1 RES1 0.0000 43 H -4.1152 -0.1603 4.7176 H 1 RES1 0.0000 44 H -4.5927 -0.1380 2.2561 H 1 RES1 0.0000 45 H -2.6955 -0.0661 0.6663 H 1 RES1 0.0000 46 H -0.9338 -0.0008 -0.5453 H 1 RES1 0.0000 47 H 1.1974 0.0011 -1.7766 H 1 RES1 0.0000 48 H 3.3400 -0.0028 -0.5399 H 1 RES1 0.0000 49 H 3.3653 -0.0051 1.9116 H 1 RES1 0.0000 50 H 0.1368 2.2131 5.1551 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 49 1 10 5 6 ar 11 5 48 1 12 6 47 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 42 1 19 10 11 1 20 10 43 1 21 11 12 1 22 11 44 1 23 12 45 1 24 13 14 1 25 13 18 1 26 14 15 1 27 15 16 1 28 15 30 1 29 16 17 1 30 16 31 1 31 16 32 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 24 1 36 20 21 1 37 20 36 1 38 21 22 1 39 21 35 1 40 22 23 2 41 22 34 1 42 23 33 1 43 24 25 ar 44 24 29 ar 45 25 26 ar 46 25 41 1 47 26 27 ar 48 26 40 1 49 27 28 ar 50 27 39 1 51 28 29 ar 52 28 38 1 53 29 37 1 54 30 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_b_cf3 50 54 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.3964 C.ar 1 RES1 0.0000 3 C 1.2213 0.0000 2.1024 C.ar 1 RES1 0.0000 4 C 2.4158 0.0064 1.3961 C.ar 1 RES1 0.0000 5 C 2.4022 0.0080 0.0011 C.ar 1 RES1 0.0000 6 C 1.1991 0.0030 -0.6966 C.ar 1 RES1 0.0000 7 C -1.2087 -0.0006 2.2073 C.2 1 RES1 0.0000 8 N -0.9738 -0.0045 3.5460 N.pl3 1 RES1 0.0000 9 C -1.9964 -0.0094 4.4096 C.2 1 RES1 0.0000 10 C -3.3147 -0.0062 3.9938 C.2 1 RES1 0.0000 11 C -3.5755 0.0003 2.6263 C.2 1 RES1 0.0000 12 C -2.5189 0.0019 1.7320 C.2 1 RES1 0.0000 13 PD 1.0044 -0.0184 4.0671 PD 1 RES1 0.0000 14 O 0.6481 -0.1311 6.3483 O.3 1 RES1 0.0000 15 C 0.7765 0.6345 7.2765 C.2 1 RES1 0.0000 16 C 1.0193 2.1587 7.1016 C.3 1 RES1 0.0000 17 F 0.3009 2.8633 7.9660 F 1 RES1 0.0000 18 N 3.0571 0.0187 4.4287 N.3 1 RES1 0.0000 19 C 3.8533 -1.0704 4.3145 C.2 1 RES1 0.0000 20 C 5.2387 -0.9421 4.4302 C.2 1 RES1 0.0000 21 C 5.8080 0.2971 4.6668 C.2 1 RES1 0.0000 22 C 4.9773 1.4049 4.7911 C.2 1 RES1 0.0000 23 C 3.6149 1.2215 4.6625 C.2 1 RES1 0.0000 24 C 3.2473 -2.3851 4.0375 C.ar 1 RES1 0.0000 25 C 2.1540 -2.8538 4.7716 C.ar 1 RES1 0.0000 26 C 1.5997 -4.0942 4.4867 C.ar 1 RES1 0.0000 27 C 2.1258 -4.8761 3.4631 C.ar 1 RES1 0.0000 28 C 3.2193 -4.4201 2.7343 C.ar 1 RES1 0.0000 29 C 3.7827 -3.1848 3.0254 C.ar 1 RES1 0.0000 30 O 0.7573 0.3041 8.5467 O.3 1 RES1 0.0000 31 F 0.6983 2.5305 5.8608 F 1 RES1 0.0000 32 F 2.3215 2.4066 7.2996 F 1 RES1 0.0000 33 H 2.9315 2.0540 4.7229 H 1 RES1 0.0000 34 H 5.3700 2.3940 4.9734 H 1 RES1 0.0000 35 H 6.8807 0.3979 4.7580 H 1 RES1 0.0000 36 H 5.8483 -1.8290 4.3460 H 1 RES1 0.0000 37 H 4.6232 -2.8244 2.4481 H 1 RES1 0.0000 38 H 3.6305 -5.0234 1.9370 H 1 RES1 0.0000 39 H 1.6893 -5.8395 3.2385 H 1 RES1 0.0000 40 H 0.7616 -4.4546 5.0673 H 1 RES1 0.0000 41 H 1.7562 -2.2587 5.5806 H 1 RES1 0.0000 42 H -1.7313 -0.0208 5.4562 H 1 RES1 0.0000 43 H -4.1108 -0.0092 4.7229 H 1 RES1 0.0000 44 H -4.5940 0.0030 2.2636 H 1 RES1 0.0000 45 H -2.6987 0.0051 0.6681 H 1 RES1 0.0000 46 H -0.9344 -0.0019 -0.5444 H 1 RES1 0.0000 47 H 1.1969 0.0039 -1.7774 H 1 RES1 0.0000 48 H 3.3394 0.0146 -0.5396 H 1 RES1 0.0000 49 H 3.3645 0.0117 1.9102 H 1 RES1 0.0000 50 H 0.6419 -0.6555 8.6472 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 49 1 10 5 6 ar 11 5 48 1 12 6 47 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 42 1 19 10 11 1 20 10 43 1 21 11 12 1 22 11 44 1 23 12 45 1 24 13 14 1 25 13 18 1 26 14 15 1 27 15 16 1 28 15 30 1 29 16 17 1 30 16 31 1 31 16 32 1 32 18 19 1 33 18 23 1 34 19 20 1 35 19 24 1 36 20 21 1 37 20 36 1 38 21 22 1 39 21 35 1 40 22 23 2 41 22 34 1 42 23 33 1 43 24 25 ar 44 24 29 ar 45 25 26 ar 46 25 41 1 47 26 27 ar 48 26 40 1 49 27 28 ar 50 27 39 1 51 28 29 ar 52 28 38 1 53 29 37 1 54 30 50 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_4_a_cf3 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4092 C.ar 1 RES1 0.0000 3 C 1.2116 0.0000 2.1016 C.ar 1 RES1 0.0000 4 C 2.4124 -0.0296 1.4070 C.ar 1 RES1 0.0000 5 C 2.4053 -0.0844 0.0184 C.ar 1 RES1 0.0000 6 C 1.2000 -0.0748 -0.6877 C.ar 1 RES1 0.0000 7 C -1.3043 -0.0801 2.0482 C.2 1 RES1 0.0000 8 N -2.3360 -0.1808 1.1695 N.pl3 1 RES1 0.0000 9 C -3.5909 -0.3107 1.6192 C.2 1 RES1 0.0000 10 C -3.8918 -0.3381 2.9685 C.2 1 RES1 0.0000 11 C -2.8486 -0.2235 3.8822 C.2 1 RES1 0.0000 12 C -1.5499 -0.0960 3.4187 C.2 1 RES1 0.0000 13 PD -1.8182 0.0117 -0.8013 PD 1 RES1 0.0000 14 N -1.3321 0.3568 -2.7918 N.pl3 1 RES1 0.0000 15 C -2.1305 -0.2930 -3.6693 C.2 1 RES1 0.0000 16 C -1.8820 -0.2564 -5.0352 C.2 1 RES1 0.0000 17 C -0.8289 0.5113 -5.5111 C.2 1 RES1 0.0000 18 C -0.0575 1.2335 -4.6075 C.2 1 RES1 0.0000 19 C -0.3356 1.1260 -3.2564 C.2 1 RES1 0.0000 20 C -3.2902 -0.9844 -3.0762 C.ar 1 RES1 0.0000 21 C -4.1023 -0.2808 -2.1692 C.ar 1 RES1 0.0000 22 C -5.1845 -0.9172 -1.5650 C.ar 1 RES1 0.0000 23 C -5.4563 -2.2490 -1.8494 C.ar 1 RES1 0.0000 24 C -4.6580 -2.9424 -2.7573 C.ar 1 RES1 0.0000 25 C -3.5832 -2.3144 -3.3732 C.ar 1 RES1 0.0000 26 H 1.2259 -0.1484 -1.7634 H 1 RES1 0.0000 27 H 3.3382 -0.1427 -0.5262 H 1 RES1 0.0000 28 H 3.3490 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19 39 1 36 20 21 ar 37 20 25 ar 38 21 22 ar 39 21 34 1 40 22 23 ar 41 22 35 1 42 23 24 ar 43 23 36 1 44 24 25 ar 45 24 37 1 46 25 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_5_a_cf3 29 33 1 SMALL NO_CHARGES **** **** @ATOM 1 N 0.0000 0.0000 0.0000 N.3 1 RES1 0.0000 2 C 0.0000 0.0000 1.3505 C.2 1 RES1 0.0000 3 C 1.1863 0.0000 2.0637 C.2 1 RES1 0.0000 4 C 2.3834 0.0209 1.3560 C.2 1 RES1 0.0000 5 C 2.3637 0.0245 -0.0354 C.2 1 RES1 0.0000 6 C 1.1442 0.0021 -0.6934 C.2 1 RES1 0.0000 7 C -1.3706 -0.0560 1.8876 C.ar 1 RES1 0.0000 8 C -1.7467 -0.9613 2.8724 C.ar 1 RES1 0.0000 9 C -3.0879 -1.0810 3.2181 C.ar 1 RES1 0.0000 10 C -4.0741 -0.3226 2.5768 C.ar 1 RES1 0.0000 11 C -3.7156 0.5991 1.6133 C.ar 1 RES1 0.0000 12 C -2.3603 0.7499 1.2487 C.ar 1 RES1 0.0000 13 PD -1.8552 -0.2459 -0.7254 PD 1 RES1 0.0000 14 O -3.6111 -0.6479 -1.7114 O.3 1 RES1 0.0000 15 C -2.9441 -1.0008 -2.7260 C.3 1 RES1 0.0000 16 C -3.6598 -1.4140 -4.0283 C.3 1 RES1 0.0000 17 F -2.9050 -2.2597 -4.7229 F 1 RES1 0.0000 18 O -1.6804 -0.9697 -2.6683 O.3 1 RES1 0.0000 19 F -4.8285 -1.9841 -3.7502 F 1 RES1 0.0000 20 F -3.8712 -0.3116 -4.7581 F 1 RES1 0.0000 21 H -2.0572 1.6706 0.7542 H 1 RES1 0.0000 22 H -4.4614 1.2234 1.1420 H 1 RES1 0.0000 23 H -5.1115 -0.4458 2.8526 H 1 RES1 0.0000 24 H -3.3760 -1.7903 3.9821 H 1 RES1 0.0000 25 H -1.0037 -1.5940 3.3372 H 1 RES1 0.0000 26 H 1.0570 -0.0199 -1.7703 H 1 RES1 0.0000 27 H 3.2778 0.0415 -0.6099 H 1 RES1 0.0000 28 H 3.3258 0.0332 1.8854 H 1 RES1 0.0000 29 H 1.1664 -0.0076 3.1436 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 13 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 29 1 8 4 5 1 9 4 28 1 10 5 6 2 11 5 27 1 12 6 26 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 25 1 17 9 10 ar 18 9 24 1 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 22 1 23 12 13 1 24 12 21 1 25 13 14 1 26 13 15 1 27 13 18 1 28 14 15 1 29 15 16 1 30 15 18 1 31 16 17 1 32 16 19 1 33 16 20 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_1_a_benzoic 48 57 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4053 C.ar 1 RES1 0.0000 3 C 1.2120 0.0000 2.1165 C.ar 1 RES1 0.0000 4 C 2.4182 0.0020 1.4206 C.ar 1 RES1 0.0000 5 C 2.4172 0.0033 0.0208 C.ar 1 RES1 0.0000 6 C 1.2103 0.0020 -0.6884 C.ar 1 RES1 0.0000 7 C -1.2714 -0.0062 2.1315 C.2 1 RES1 0.0000 8 O -1.3306 0.0070 3.4180 O.3 1 RES1 0.0000 9 RU -3.4411 0.0998 3.3933 RU 1 RES1 0.0000 10 C -4.4582 -0.0541 5.3598 C.ar 1 RES1 0.0000 11 C -3.7140 -1.2388 5.1022 C.ar 1 RES1 0.0000 12 C -3.9309 -2.0010 3.9141 C.ar 1 RES1 0.0000 13 C -4.8617 -1.5236 2.9550 C.ar 1 RES1 0.0000 14 C -5.6238 -0.3399 3.1950 C.ar 1 RES1 0.0000 15 C -5.4049 0.3890 4.3892 C.ar 1 RES1 0.0000 16 N -3.1549 2.2309 3.2665 N.3 1 RES1 0.0000 17 C -4.0219 3.0698 2.6373 C.2 1 RES1 0.0000 18 C -3.8854 4.4578 2.7567 C.2 1 RES1 0.0000 19 C -2.8453 4.9988 3.5069 C.2 1 RES1 0.0000 20 C -1.9476 4.1296 4.1274 C.2 1 RES1 0.0000 21 C -2.1360 2.7611 3.9833 C.2 1 RES1 0.0000 22 C -5.1287 2.5091 1.8271 C.ar 1 RES1 0.0000 23 C -4.8676 1.6720 0.7322 C.ar 1 RES1 0.0000 24 C -5.9259 1.1543 -0.0157 C.ar 1 RES1 0.0000 25 C -7.2481 1.4595 0.3276 C.ar 1 RES1 0.0000 26 C -7.5108 2.3054 1.4102 C.ar 1 RES1 0.0000 27 C -6.4527 2.8405 2.1494 C.ar 1 RES1 0.0000 28 O -2.4082 -0.0190 1.5354 O.3 1 RES1 0.0000 29 H -1.4672 2.0459 4.4445 H 1 RES1 0.0000 30 H -1.1139 4.4949 4.7173 H 1 RES1 0.0000 31 H -2.7319 6.0750 3.5966 H 1 RES1 0.0000 32 H -4.5932 5.0923 2.2346 H 1 RES1 0.0000 33 H -6.6512 3.5053 2.9866 H 1 RES1 0.0000 34 H -8.5346 2.5541 1.6735 H 1 RES1 0.0000 35 H -8.0698 1.0513 -0.2538 H 1 RES1 0.0000 36 H -5.7185 0.5151 -0.8692 H 1 RES1 0.0000 37 H -3.8439 1.4227 0.4803 H 1 RES1 0.0000 38 H -4.9330 -2.0138 1.9900 H 1 RES1 0.0000 39 H -3.3093 -2.8612 3.6973 H 1 RES1 0.0000 40 H -2.9092 -1.5199 5.7733 H 1 RES1 0.0000 41 H -4.2446 0.5465 6.2358 H 1 RES1 0.0000 42 H -5.8918 1.3494 4.5117 H 1 RES1 0.0000 43 H -6.2830 0.0520 2.4317 H 1 RES1 0.0000 44 H 1.1931 -0.0072 3.2015 H 1 RES1 0.0000 45 H 3.3582 -0.0001 1.9642 H 1 RES1 0.0000 46 H 3.3599 0.0029 -0.5191 H 1 RES1 0.0000 47 H 1.2169 0.0007 -1.7742 H 1 RES1 0.0000 48 H -0.9457 -0.0053 -0.5322 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 48 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 44 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 47 1 13 7 8 1 14 7 28 1 15 8 9 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 9 14 1 21 9 15 1 22 9 16 1 23 9 28 1 24 10 11 ar 25 10 15 ar 26 10 41 1 27 11 12 ar 28 11 40 1 29 12 13 ar 30 12 39 1 31 13 14 ar 32 13 38 1 33 14 15 ar 34 14 43 1 35 15 42 1 36 16 17 1 37 16 21 1 38 17 18 1 39 17 22 1 40 18 19 1 41 18 32 1 42 19 20 1 43 19 31 1 44 20 21 2 45 20 30 1 46 21 29 1 47 22 23 ar 48 22 27 ar 49 23 24 ar 50 23 37 1 51 24 25 ar 52 24 36 1 53 25 26 ar 54 25 35 1 55 26 27 ar 56 26 34 1 57 27 33 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_2_a_benzoic 48 57 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4039 C.ar 1 RES1 0.0000 3 C 1.2191 0.0000 2.0995 C.ar 1 RES1 0.0000 4 C 2.4236 -0.0017 1.3983 C.ar 1 RES1 0.0000 5 C 2.4192 -0.0040 -0.0005 C.ar 1 RES1 0.0000 6 C 1.2069 -0.0032 -0.6983 C.ar 1 RES1 0.0000 7 C -1.2682 -0.0059 2.1943 C.2 1 RES1 0.0000 8 O -1.2623 -0.0442 3.4293 O.2 1 RES1 0.0000 9 O -2.3668 0.0282 1.4618 O.3 1 RES1 0.0000 10 RU -4.2716 -0.1486 2.1736 RU 1 RES1 0.0000 11 C -3.9383 0.4384 4.5441 C.ar 1 RES1 0.0000 12 C -4.4091 -0.8152 5.0152 C.ar 1 RES1 0.0000 13 C -5.4675 -0.8702 5.9248 C.ar 1 RES1 0.0000 14 C -6.0689 0.3178 6.3542 C.ar 1 RES1 0.0000 15 C -5.6142 1.5617 5.8913 C.ar 1 RES1 0.0000 16 C -4.5426 1.6215 5.0003 C.ar 1 RES1 0.0000 17 C -3.7951 -2.0193 4.4243 C.2 1 RES1 0.0000 18 N -3.5544 -1.9182 3.0925 N.pl3 1 RES1 0.0000 19 C -2.9067 -2.9009 2.4460 C.2 1 RES1 0.0000 20 C -2.5113 -4.0650 3.0981 C.2 1 RES1 0.0000 21 C -2.7957 -4.2049 4.4587 C.2 1 RES1 0.0000 22 C -3.4419 -3.1675 5.1312 C.2 1 RES1 0.0000 23 C -6.4136 0.3787 2.5382 C.ar 1 RES1 0.0000 24 C -6.3524 -0.9049 1.9640 C.ar 1 RES1 0.0000 25 C -5.6000 -1.1038 0.7553 C.ar 1 RES1 0.0000 26 C -4.9712 -0.0019 0.1129 C.ar 1 RES1 0.0000 27 C -5.0655 1.3096 0.6807 C.ar 1 RES1 0.0000 28 C -5.7560 1.4856 1.8973 C.ar 1 RES1 0.0000 29 H -2.7060 -2.7227 1.3955 H 1 RES1 0.0000 30 H -1.9895 -4.8393 2.5465 H 1 RES1 0.0000 31 H -2.4999 -5.1025 4.9930 H 1 RES1 0.0000 32 H -3.6429 -3.2205 6.1958 H 1 RES1 0.0000 33 H -5.8375 -1.8303 6.2738 H 1 RES1 0.0000 34 H -6.8971 0.2748 7.0557 H 1 RES1 0.0000 35 H -6.0828 2.4741 6.2483 H 1 RES1 0.0000 36 H -4.1522 2.5802 4.6702 H 1 RES1 0.0000 37 H -2.9407 0.4657 4.0592 H 1 RES1 0.0000 38 H -5.7252 2.4454 2.3990 H 1 RES1 0.0000 39 H -4.4997 2.1270 0.2499 H 1 RES1 0.0000 40 H -4.3312 -0.1713 -0.7453 H 1 RES1 0.0000 41 H -5.4595 -2.1059 0.3644 H 1 RES1 0.0000 42 H -6.7690 -1.7571 2.4886 H 1 RES1 0.0000 43 H -6.8523 0.5159 3.5198 H 1 RES1 0.0000 44 H 1.2009 0.0033 3.1842 H 1 RES1 0.0000 45 H 3.3654 -0.0000 1.9397 H 1 RES1 0.0000 46 H 3.3587 -0.0046 -0.5463 H 1 RES1 0.0000 47 H 1.2046 -0.0022 -1.7847 H 1 RES1 0.0000 48 H -0.9448 0.0068 -0.5327 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 48 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 44 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 47 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 18 1 18 10 23 1 19 10 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 10 28 1 24 11 12 ar 25 11 16 ar 26 11 37 1 27 12 13 ar 28 12 17 1 29 13 14 ar 30 13 33 1 31 14 15 ar 32 14 34 1 33 15 16 ar 34 15 35 1 35 16 36 1 36 17 18 1 37 17 22 1 38 18 19 1 39 19 20 2 40 19 29 1 41 20 21 1 42 20 30 1 43 21 22 1 44 21 31 1 45 22 32 1 46 23 24 ar 47 23 28 ar 48 23 43 1 49 24 25 ar 50 24 42 1 51 25 26 ar 52 25 41 1 53 26 27 ar 54 26 40 1 55 27 28 ar 56 27 39 1 57 28 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_TS_2a3a_benzoic 48 57 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4044 C.ar 1 RES1 0.0000 3 C 1.2162 0.0000 2.1064 C.ar 1 RES1 0.0000 4 C 2.4212 0.0001 1.4065 C.ar 1 RES1 0.0000 5 C 2.4182 -0.0008 0.0077 C.ar 1 RES1 0.0000 6 C 1.2078 -0.0013 -0.6944 C.ar 1 RES1 0.0000 7 C -1.2756 0.0012 2.1620 C.2 1 RES1 0.0000 8 O -1.2602 -0.0067 3.4246 O.2 1 RES1 0.0000 9 O -2.3726 0.0127 1.4800 O.3 1 RES1 0.0000 10 RU -4.2473 -0.0008 2.3844 RU 1 RES1 0.0000 11 C -5.3530 1.9351 2.5400 C.ar 1 RES1 0.0000 12 C -6.1634 0.8837 3.0918 C.ar 1 RES1 0.0000 13 C -6.4544 -0.2646 2.3290 C.ar 1 RES1 0.0000 14 C -5.9375 -0.3788 0.9908 C.ar 1 RES1 0.0000 15 C -5.1595 0.6595 0.4392 C.ar 1 RES1 0.0000 16 C -4.8521 1.8189 1.2286 C.ar 1 RES1 0.0000 17 C -3.6601 -0.0230 4.5233 C.ar 1 RES1 0.0000 18 C -3.9119 -1.3344 5.0200 C.ar 1 RES1 0.0000 19 C -4.3175 -1.5369 6.3411 C.ar 1 RES1 0.0000 20 C -4.4807 -0.4374 7.1881 C.ar 1 RES1 0.0000 21 C -4.2254 0.8604 6.7252 C.ar 1 RES1 0.0000 22 C -3.8143 1.0622 5.4072 C.ar 1 RES1 0.0000 23 C -3.7323 -2.4189 4.0514 C.2 1 RES1 0.0000 24 N -3.7889 -2.0221 2.7493 N.pl3 1 RES1 0.0000 25 C -3.5412 -2.9030 1.7634 C.2 1 RES1 0.0000 26 C -3.2686 -4.2414 2.0231 C.2 1 RES1 0.0000 27 C -3.2440 -4.6742 3.3524 C.2 1 RES1 0.0000 28 C -3.4706 -3.7543 4.3725 C.2 1 RES1 0.0000 29 H -3.5626 -2.5002 0.7574 H 1 RES1 0.0000 30 H -3.0766 -4.9217 1.2007 H 1 RES1 0.0000 31 H -3.0330 -5.7125 3.5894 H 1 RES1 0.0000 32 H -3.4197 -4.0496 5.4146 H 1 RES1 0.0000 33 H -4.5266 -2.5388 6.7058 H 1 RES1 0.0000 34 H -4.8011 -0.5927 8.2140 H 1 RES1 0.0000 35 H -4.3347 1.7056 7.3987 H 1 RES1 0.0000 36 H -3.5750 2.0650 5.0626 H 1 RES1 0.0000 37 H -2.5827 0.0552 3.8516 H 1 RES1 0.0000 38 H -5.0671 2.7766 3.1593 H 1 RES1 0.0000 39 H -4.1628 2.5611 0.8430 H 1 RES1 0.0000 40 H -4.7013 0.5382 -0.5354 H 1 RES1 0.0000 41 H -6.0973 -1.2925 0.4285 H 1 RES1 0.0000 42 H -7.0033 -1.0876 2.7719 H 1 RES1 0.0000 43 H -6.4689 0.9349 4.1298 H 1 RES1 0.0000 44 H 1.2003 0.0015 3.1909 H 1 RES1 0.0000 45 H 3.3618 0.0018 1.9493 H 1 RES1 0.0000 46 H 3.3589 0.0001 -0.5358 H 1 RES1 0.0000 47 H 1.2086 -0.0002 -1.7805 H 1 RES1 0.0000 48 H -0.9451 0.0031 -0.5324 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 48 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 44 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 47 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 12 1 18 10 13 1 19 10 14 1 20 10 15 1 21 10 16 1 22 10 17 1 23 10 24 1 24 11 12 ar 25 11 16 ar 26 11 38 1 27 12 13 ar 28 12 43 1 29 13 14 ar 30 13 42 1 31 14 15 ar 32 14 41 1 33 15 16 ar 34 15 40 1 35 16 39 1 36 17 18 ar 37 17 22 ar 38 17 37 1 39 18 19 ar 40 18 23 1 41 19 20 ar 42 19 33 1 43 20 21 ar 44 20 34 1 45 21 22 ar 46 21 35 1 47 22 36 1 48 23 24 1 49 23 28 1 50 24 25 1 51 25 26 2 52 25 29 1 53 26 27 1 54 26 30 1 55 27 28 1 56 27 31 1 57 28 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_a_benzoic 48 57 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4063 C.ar 1 RES1 0.0000 3 C 1.2161 0.0000 2.1130 C.ar 1 RES1 0.0000 4 C 2.4198 0.0010 1.4125 C.ar 1 RES1 0.0000 5 C 2.4165 0.0017 0.0135 C.ar 1 RES1 0.0000 6 C 1.2072 0.0007 -0.6919 C.ar 1 RES1 0.0000 7 C -1.2829 0.0060 2.1215 C.2 1 RES1 0.0000 8 O -1.2084 0.0189 3.4388 O.3 1 RES1 0.0000 9 O -2.3729 0.0067 1.5074 O.3 1 RES1 0.0000 10 RU -4.4283 0.0787 2.1215 RU 1 RES1 0.0000 11 C -4.6519 2.1427 1.2652 C.ar 1 RES1 0.0000 12 C -5.3149 2.0913 2.5088 C.ar 1 RES1 0.0000 13 C -6.2820 1.0585 2.7386 C.3 1 RES1 0.0000 14 C -6.5806 0.1328 1.7075 C.3 1 RES1 0.0000 15 C -5.9854 0.2766 0.4030 C.3 1 RES1 0.0000 16 C -5.0302 1.2714 0.1824 C.ar 1 RES1 0.0000 17 C -4.0494 -0.3441 4.0987 C.ar 1 RES1 0.0000 18 C -3.9459 -1.7255 4.4249 C.ar 1 RES1 0.0000 19 C -3.7631 -2.1492 5.7488 C.ar 1 RES1 0.0000 20 C -3.6754 -1.2110 6.7758 C.ar 1 RES1 0.0000 21 C -3.7622 0.1519 6.4774 C.ar 1 RES1 0.0000 22 C -3.9467 0.5776 5.1553 C.ar 1 RES1 0.0000 23 C -4.0209 -2.6374 3.2859 C.2 1 RES1 0.0000 24 N -4.2565 -2.0154 2.0948 N.pl3 1 RES1 0.0000 25 C -4.2999 -2.7350 0.9571 C.2 1 RES1 0.0000 26 C -4.1389 -4.1142 0.9420 C.2 1 RES1 0.0000 27 C -3.9133 -4.7704 2.1567 C.2 1 RES1 0.0000 28 C -3.8493 -4.0270 3.3297 C.2 1 RES1 0.0000 29 H -4.4656 -2.1665 0.0493 H 1 RES1 0.0000 30 H -4.1873 -4.6541 0.0028 H 1 RES1 0.0000 31 H -3.7819 -5.8478 2.1852 H 1 RES1 0.0000 32 H -3.6587 -4.5116 4.2803 H 1 RES1 0.0000 33 H -3.6909 -3.2077 5.9830 H 1 RES1 0.0000 34 H -3.5339 -1.5392 7.8008 H 1 RES1 0.0000 35 H -3.6868 0.8878 7.2734 H 1 RES1 0.0000 36 H -3.9994 1.6434 4.9497 H 1 RES1 0.0000 37 H -2.1208 0.0017 3.8205 H 1 RES1 0.0000 38 H -3.8359 2.8426 1.1231 H 1 RES1 0.0000 39 H -4.5044 1.3308 -0.7636 H 1 RES1 0.0000 40 H -6.2262 -0.4364 -0.3782 H 1 RES1 0.0000 41 H -7.2613 -0.6880 1.9032 H 1 RES1 0.0000 42 H -6.7247 0.9386 3.7201 H 1 RES1 0.0000 43 H -5.0325 2.7650 3.3079 H 1 RES1 0.0000 44 H 1.2098 0.0004 3.1973 H 1 RES1 0.0000 45 H 3.3600 0.0022 1.9553 H 1 RES1 0.0000 46 H 3.3578 0.0037 -0.5287 H 1 RES1 0.0000 47 H 1.2101 0.0015 -1.7777 H 1 RES1 0.0000 48 H -0.9460 -0.0001 -0.5311 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 48 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 44 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 47 1 13 7 8 1 14 7 9 1 15 8 37 1 16 9 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 10 14 1 21 10 15 1 22 10 16 1 23 10 17 1 24 10 24 1 25 11 12 ar 26 11 16 ar 27 11 38 1 28 12 13 1 29 12 43 1 30 13 14 1 31 13 42 1 32 14 15 1 33 14 41 1 34 15 16 1 35 15 40 1 36 16 39 1 37 17 18 ar 38 17 22 ar 39 18 19 ar 40 18 23 1 41 19 20 ar 42 19 33 1 43 20 21 ar 44 20 34 1 45 21 22 ar 46 21 35 1 47 22 36 1 48 23 24 1 49 23 28 1 50 24 25 1 51 25 26 2 52 25 29 1 53 26 27 1 54 26 30 1 55 27 28 1 56 27 31 1 57 28 32 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_b_benzoic 48 57 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4038 C.ar 1 RES1 0.0000 3 C 1.2104 0.0000 2.1164 C.ar 1 RES1 0.0000 4 C 2.4174 0.0438 1.4190 C.ar 1 RES1 0.0000 5 C 2.4179 0.0548 0.0200 C.ar 1 RES1 0.0000 6 C 1.2099 0.0191 -0.6881 C.ar 1 RES1 0.0000 7 C -1.2862 0.0090 2.1146 C.2 1 RES1 0.0000 8 O -1.2653 -0.5964 3.3004 O.3 1 RES1 0.0000 9 O -2.3412 0.5229 1.7108 O.3 1 RES1 0.0000 10 RU -2.8688 2.1078 0.3049 RU 1 RES1 0.0000 11 C -0.8721 3.1291 0.3824 C.ar 1 RES1 0.0000 12 C -1.2414 2.9455 -0.9688 C.ar 1 RES1 0.0000 13 C -2.5233 3.4091 -1.4013 C.3 1 RES1 0.0000 14 C -3.3798 4.0778 -0.4869 C.3 1 RES1 0.0000 15 C -2.9291 4.3612 0.8504 C.3 1 RES1 0.0000 16 C -1.6813 3.9025 1.2848 C.ar 1 RES1 0.0000 17 C -3.4981 0.6414 -0.9855 C.ar 1 RES1 0.0000 18 C -4.7521 0.0532 -0.6840 C.ar 1 RES1 0.0000 19 C -5.2890 -0.9658 -1.4865 C.ar 1 RES1 0.0000 20 C -4.5942 -1.4072 -2.6096 C.ar 1 RES1 0.0000 21 C -3.3646 -0.8247 -2.9329 C.ar 1 RES1 0.0000 22 C -2.8273 0.1875 -2.1291 C.ar 1 RES1 0.0000 23 C -5.4312 0.5994 0.4869 C.2 1 RES1 0.0000 24 N -4.7695 1.6340 1.0798 N.3 1 RES1 0.0000 25 C -5.2824 2.2205 2.1780 C.2 1 RES1 0.0000 26 C -6.4912 1.8291 2.7375 C.2 1 RES1 0.0000 27 C -7.1880 0.7739 2.1377 C.2 1 RES1 0.0000 28 C -6.6527 0.1568 1.0137 C.2 1 RES1 0.0000 29 H -1.8694 0.6209 -2.4078 H 1 RES1 0.0000 30 H -2.8229 -1.1559 -3.8152 H 1 RES1 0.0000 31 H -5.0099 -2.1925 -3.2333 H 1 RES1 0.0000 32 H -6.2502 -1.4098 -1.2429 H 1 RES1 0.0000 33 H -7.1699 -0.6688 0.5390 H 1 RES1 0.0000 34 H -8.1360 0.4369 2.5464 H 1 RES1 0.0000 35 H -6.8719 2.3380 3.6163 H 1 RES1 0.0000 36 H -4.6894 3.0227 2.6020 H 1 RES1 0.0000 37 H -2.8758 3.1780 -2.3994 H 1 RES1 0.0000 38 H -0.6063 2.3708 -1.6305 H 1 RES1 0.0000 39 H 0.0392 2.6680 0.7442 H 1 RES1 0.0000 40 H -1.3651 4.0463 2.3116 H 1 RES1 0.0000 41 H -3.5963 4.8667 1.5405 H 1 RES1 0.0000 42 H -4.3769 4.3687 -0.7963 H 1 RES1 0.0000 43 H -2.1499 -0.5105 3.7068 H 1 RES1 0.0000 44 H 1.1990 -0.0215 3.2011 H 1 RES1 0.0000 45 H 3.3558 0.0603 1.9644 H 1 RES1 0.0000 46 H 3.3604 0.0787 -0.5192 H 1 RES1 0.0000 47 H 1.2164 -0.0049 -1.7742 H 1 RES1 0.0000 48 H -0.9436 -0.0342 -0.5286 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 48 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 44 1 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 46 1 12 6 47 1 13 7 8 1 14 7 9 1 15 8 43 1 16 9 10 1 17 10 11 1 18 10 12 1 19 10 13 1 20 10 14 1 21 10 15 1 22 10 16 1 23 10 17 1 24 10 24 1 25 11 12 ar 26 11 16 ar 27 11 39 1 28 12 13 1 29 12 38 1 30 13 14 1 31 13 37 1 32 14 15 1 33 14 42 1 34 15 16 1 35 15 41 1 36 16 40 1 37 17 18 ar 38 17 22 ar 39 18 19 ar 40 18 23 1 41 19 20 ar 42 19 32 1 43 20 21 ar 44 20 31 1 45 21 22 ar 46 21 30 1 47 22 29 1 48 23 24 1 49 23 28 1 50 24 25 1 51 25 26 2 52 25 36 1 53 26 27 1 54 26 35 1 55 27 28 1 56 27 34 1 57 28 33 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_4_a_benzoic 33 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 RES1 0.0000 2 C 0.0000 0.0000 1.4386 C.3 1 RES1 0.0000 3 C 1.2080 0.0000 2.1790 C.3 1 RES1 0.0000 4 C 2.4328 -0.2109 1.4858 C.3 1 RES1 0.0000 5 C 2.4230 -0.3400 0.0579 C.3 1 RES1 0.0000 6 C 1.2097 -0.1464 -0.6850 C.3 1 RES1 0.0000 7 RU 1.1415 -1.8345 0.9226 RU 1 RES1 0.0000 8 N 1.4746 -3.5147 -0.3183 N.pl3 1 RES1 0.0000 9 C 1.8582 -4.6582 0.3249 C.2 1 RES1 0.0000 10 C 2.0186 -5.8454 -0.3936 C.2 1 RES1 0.0000 11 C 1.7874 -5.8601 -1.7676 C.2 1 RES1 0.0000 12 C 1.3909 -4.6845 -2.4107 C.2 1 RES1 0.0000 13 C 1.2446 -3.5338 -1.6455 C.2 1 RES1 0.0000 14 C 2.0574 -4.4878 1.7680 C.ar 1 RES1 0.0000 15 C 1.8441 -3.1716 2.2674 C.ar 1 RES1 0.0000 16 C 2.0361 -2.9478 3.6404 C.ar 1 RES1 0.0000 17 C 2.4009 -3.9930 4.4966 C.ar 1 RES1 0.0000 18 C 2.5964 -5.2804 3.9889 C.ar 1 RES1 0.0000 19 C 2.4246 -5.5299 2.6245 C.ar 1 RES1 0.0000 20 H 1.8884 -1.9548 4.0555 H 1 RES1 0.0000 21 H 2.5363 -3.8016 5.5574 H 1 RES1 0.0000 22 H 2.8847 -6.0899 4.6524 H 1 RES1 0.0000 23 H 2.5776 -6.5349 2.2423 H 1 RES1 0.0000 24 H 2.3212 -6.7487 0.1232 H 1 RES1 0.0000 25 H 1.9145 -6.7796 -2.3310 H 1 RES1 0.0000 26 H 1.2010 -4.6536 -3.4778 H 1 RES1 0.0000 27 H 0.9369 -2.5914 -2.0834 H 1 RES1 0.0000 28 H 3.3584 -0.3452 2.0336 H 1 RES1 0.0000 29 H 1.1839 0.0248 3.2613 H 1 RES1 0.0000 30 H -0.9474 0.0088 1.9674 H 1 RES1 0.0000 31 H -0.9412 0.0252 -0.5374 H 1 RES1 0.0000 32 H 1.2229 -0.2333 -1.7659 H 1 RES1 0.0000 33 H 3.3465 -0.5670 -0.4631 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 31 1 5 2 3 1 6 2 7 1 7 2 30 1 8 3 4 1 9 3 7 1 10 3 29 1 11 4 5 1 12 4 7 1 13 4 28 1 14 5 6 1 15 5 7 1 16 5 33 1 17 6 7 1 18 6 32 1 19 7 8 1 20 7 15 1 21 8 9 1 22 8 13 1 23 9 10 1 24 9 14 1 25 10 11 1 26 10 24 1 27 11 12 1 28 11 25 1 29 12 13 2 30 12 26 1 31 13 27 1 32 14 15 ar 33 14 19 ar 34 15 16 ar 35 16 17 ar 36 16 20 1 37 17 18 ar 38 17 21 1 39 18 19 ar 40 18 22 1 41 19 23 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_a_benzoic 57 63 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3983 C.2 1 RES1 0.0000 3 N 1.1682 0.0000 2.0867 N.3 1 RES1 0.0000 4 C 2.3402 -0.0228 1.4263 C.2 1 RES1 0.0000 5 C 2.4065 -0.0379 0.0377 C.2 1 RES1 0.0000 6 C 1.2129 -0.0200 -0.6867 C.2 1 RES1 0.0000 7 C -1.2513 0.0107 2.1871 C.ar 1 RES1 0.0000 8 C -1.4058 -0.8520 3.2880 C.ar 1 RES1 0.0000 9 C -2.5572 -0.7836 4.0760 C.ar 1 RES1 0.0000 10 C -3.5670 0.1329 3.7640 C.ar 1 RES1 0.0000 11 C -3.4291 0.9718 2.6532 C.ar 1 RES1 0.0000 12 C -2.2778 0.9105 1.8665 C.ar 1 RES1 0.0000 13 CU 1.1605 0.1979 4.0928 CU 1 RES1 0.0000 14 O 1.2548 -0.0846 6.0574 O.3 1 RES1 0.0000 15 C 1.6729 -1.2816 5.8382 C.3 1 RES1 0.0000 16 C 1.9935 -2.2071 6.9300 C.ar 1 RES1 0.0000 17 C 1.8564 -1.7871 8.2636 C.ar 1 RES1 0.0000 18 C 2.1620 -2.6687 9.2975 C.ar 1 RES1 0.0000 19 C 2.6021 -3.9645 9.0031 C.ar 1 RES1 0.0000 20 C 2.7385 -4.3837 7.6745 C.ar 1 RES1 0.0000 21 C 2.4354 -3.5077 6.6351 C.ar 1 RES1 0.0000 22 O 1.7925 -1.6160 4.6014 O.3 1 RES1 0.0000 23 N 0.5553 2.1206 4.0642 N.pl3 1 RES1 0.0000 24 C 1.3879 3.0895 3.6096 C.2 1 RES1 0.0000 25 C 0.9330 4.4030 3.4584 C.2 1 RES1 0.0000 26 C -0.3819 4.7176 3.7976 C.2 1 RES1 0.0000 27 C -1.2209 3.7116 4.2811 C.2 1 RES1 0.0000 28 C -0.7133 2.4224 4.3955 C.2 1 RES1 0.0000 29 C 2.7734 2.6915 3.2778 C.ar 1 RES1 0.0000 30 C 3.3493 3.0925 2.0639 C.ar 1 RES1 0.0000 31 C 4.6297 2.6584 1.7167 C.ar 1 RES1 0.0000 32 C 5.3472 1.8239 2.5801 C.ar 1 RES1 0.0000 33 C 4.7882 1.4390 3.8033 C.ar 1 RES1 0.0000 34 C 3.5093 1.8757 4.1570 C.ar 1 RES1 0.0000 35 H 3.2335 -0.0029 2.0414 H 1 RES1 0.0000 36 H 3.3721 -0.0537 -0.4555 H 1 RES1 0.0000 37 H 1.2257 -0.0306 -1.7726 H 1 RES1 0.0000 38 H -0.9475 -0.0110 -0.5276 H 1 RES1 0.0000 39 H -2.1575 1.5800 1.0193 H 1 RES1 0.0000 40 H -4.2160 1.6773 2.4027 H 1 RES1 0.0000 41 H -4.4637 0.1822 4.3748 H 1 RES1 0.0000 42 H -2.6726 -1.4582 4.9192 H 1 RES1 0.0000 43 H -0.6464 -1.6013 3.5010 H 1 RES1 0.0000 44 H 3.0984 1.6187 5.1310 H 1 RES1 0.0000 45 H 5.3530 0.8161 4.4907 H 1 RES1 0.0000 46 H 6.3434 1.4874 2.3081 H 1 RES1 0.0000 47 H 5.0653 2.9672 0.7709 H 1 RES1 0.0000 48 H 2.7802 3.7187 1.3825 H 1 RES1 0.0000 49 H -1.3266 1.5941 4.7340 H 1 RES1 0.0000 50 H -2.2503 3.9118 4.5568 H 1 RES1 0.0000 51 H -0.7438 5.7363 3.6943 H 1 RES1 0.0000 52 H 1.6214 5.1622 3.1034 H 1 RES1 0.0000 53 H 1.5136 -0.7784 8.4699 H 1 RES1 0.0000 54 H 2.0587 -2.3504 10.3306 H 1 RES1 0.0000 55 H 2.8395 -4.6500 9.8118 H 1 RES1 0.0000 56 H 3.0803 -5.3905 7.4536 H 1 RES1 0.0000 57 H 2.5344 -3.8123 5.5982 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 38 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 35 1 10 5 6 1 11 5 36 1 12 6 37 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 43 1 17 9 10 ar 18 9 42 1 19 10 11 ar 20 10 41 1 21 11 12 ar 22 11 40 1 23 12 39 1 24 13 14 1 25 13 15 1 26 13 22 1 27 13 23 1 28 14 15 1 29 15 16 1 30 15 22 1 31 16 17 ar 32 16 21 ar 33 17 18 ar 34 17 53 1 35 18 19 ar 36 18 54 1 37 19 20 ar 38 19 55 1 39 20 21 ar 40 20 56 1 41 21 57 1 42 23 24 1 43 23 28 1 44 24 25 1 45 24 29 1 46 25 26 1 47 25 52 1 48 26 27 1 49 26 51 1 50 27 28 2 51 27 50 1 52 28 49 1 53 29 30 ar 54 29 34 ar 55 30 31 ar 56 30 48 1 57 31 32 ar 58 31 47 1 59 32 33 ar 60 32 46 1 61 33 34 ar 62 33 45 1 63 34 44 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_b_benzoic 57 61 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4035 C.ar 1 RES1 0.0000 3 C 1.2184 0.0000 2.0966 C.ar 1 RES1 0.0000 4 C 2.4227 0.0404 1.3935 C.ar 1 RES1 0.0000 5 C 2.4180 0.0468 -0.0062 C.ar 1 RES1 0.0000 6 C 1.2058 0.0116 -0.7032 C.ar 1 RES1 0.0000 7 C -1.2759 0.0480 2.1885 C.2 1 RES1 0.0000 8 O -1.3678 -0.4090 3.3163 O.2 1 RES1 0.0000 9 O -2.3045 0.6593 1.5932 O.3 1 RES1 0.0000 10 CU -2.0252 2.4487 0.9965 CU 1 RES1 0.0000 11 N -2.9787 2.2831 -0.7132 N.3 1 RES1 0.0000 12 C -3.2019 3.4201 -1.4200 C.2 1 RES1 0.0000 13 C -3.6852 3.3590 -2.7291 C.2 1 RES1 0.0000 14 C -3.9746 2.1168 -3.2922 C.2 1 RES1 0.0000 15 C -3.7906 0.9589 -2.5309 C.2 1 RES1 0.0000 16 C -3.2865 1.0817 -1.2416 C.2 1 RES1 0.0000 17 C -2.9469 4.6931 -0.7149 C.ar 1 RES1 0.0000 18 C -2.2826 5.7538 -1.3467 C.ar 1 RES1 0.0000 19 C -2.0659 6.9465 -0.6598 C.ar 1 RES1 0.0000 20 C -2.4990 7.0922 0.6634 C.ar 1 RES1 0.0000 21 C -3.1635 6.0434 1.3005 C.ar 1 RES1 0.0000 22 C -3.3985 4.8496 0.6124 C.ar 1 RES1 0.0000 23 N -1.1386 3.1175 2.6182 N.3 1 RES1 0.0000 24 C -0.1793 4.0789 2.5528 C.2 1 RES1 0.0000 25 C 0.2886 4.6833 3.7233 C.2 1 RES1 0.0000 26 C -0.2136 4.2790 4.9590 C.2 1 RES1 0.0000 27 C -1.1697 3.2622 5.0091 C.2 1 RES1 0.0000 28 C -1.6084 2.7030 3.8154 C.2 1 RES1 0.0000 29 C 0.3591 4.4278 1.2224 C.ar 1 RES1 0.0000 30 C 0.6323 5.7613 0.8852 C.ar 1 RES1 0.0000 31 C 1.1550 6.0730 -0.3693 C.ar 1 RES1 0.0000 32 C 1.4056 5.0607 -1.3016 C.ar 1 RES1 0.0000 33 C 1.1529 3.7280 -0.9661 C.ar 1 RES1 0.0000 34 C 0.6444 3.4098 0.2937 C.ar 1 RES1 0.0000 35 H -2.3308 1.8948 3.7861 H 1 RES1 0.0000 36 H -1.5689 2.8996 5.9498 H 1 RES1 0.0000 37 H 0.1532 4.7366 5.8731 H 1 RES1 0.0000 38 H 1.0644 5.4373 3.6504 H 1 RES1 0.0000 39 H 0.4099 6.5506 1.5966 H 1 RES1 0.0000 40 H 1.3603 7.1088 -0.6236 H 1 RES1 0.0000 41 H 1.8161 5.3100 -2.2759 H 1 RES1 0.0000 42 H 1.3856 2.9263 -1.6607 H 1 RES1 0.0000 43 H 0.5534 2.3683 0.5827 H 1 RES1 0.0000 44 H -4.0205 4.0800 1.0670 H 1 RES1 0.0000 45 H -3.5319 6.1619 2.3151 H 1 RES1 0.0000 46 H -2.3300 8.0275 1.1889 H 1 RES1 0.0000 47 H -1.5466 7.7625 -1.1529 H 1 RES1 0.0000 48 H -1.9199 5.6310 -2.3626 H 1 RES1 0.0000 49 H -3.1110 0.2333 -0.5900 H 1 RES1 0.0000 50 H -4.0292 -0.0228 -2.9251 H 1 RES1 0.0000 51 H -4.3603 2.0535 -4.3053 H 1 RES1 0.0000 52 H -3.8588 4.2810 -3.2729 H 1 RES1 0.0000 53 H 1.1992 -0.0272 3.1818 H 1 RES1 0.0000 54 H 3.3653 0.0573 1.9329 H 1 RES1 0.0000 55 H 3.3575 0.0674 -0.5513 H 1 RES1 0.0000 56 H 1.2018 -0.0122 -1.7897 H 1 RES1 0.0000 57 H -0.9439 -0.0157 -0.5331 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 23 1 18 11 12 1 19 11 16 1 20 12 13 1 21 12 17 1 22 13 14 1 23 13 52 1 24 14 15 1 25 14 51 1 26 15 16 2 27 15 50 1 28 16 49 1 29 17 18 ar 30 17 22 ar 31 18 19 ar 32 18 48 1 33 19 20 ar 34 19 47 1 35 20 21 ar 36 20 46 1 37 21 22 ar 38 21 45 1 39 22 44 1 40 23 24 1 41 23 28 1 42 24 25 1 43 24 29 1 44 25 26 1 45 25 38 1 46 26 27 1 47 26 37 1 48 27 28 2 49 27 36 1 50 28 35 1 51 29 30 ar 52 29 34 ar 53 30 31 ar 54 30 39 1 55 31 32 ar 56 31 40 1 57 32 33 ar 58 32 41 1 59 33 34 ar 60 33 42 1 61 34 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_TS_1a3b_benzoic 57 62 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4047 C.ar 1 RES1 0.0000 3 C 1.2150 0.0000 2.1094 C.ar 1 RES1 0.0000 4 C 2.4199 -0.0036 1.4101 C.ar 1 RES1 0.0000 5 C 2.4173 -0.0040 0.0111 C.ar 1 RES1 0.0000 6 C 1.2078 -0.0011 -0.6932 C.ar 1 RES1 0.0000 7 C -1.2808 -0.0022 2.1458 C.2 1 RES1 0.0000 8 O -1.2536 0.0090 3.4234 O.3 1 RES1 0.0000 9 O -2.3758 -0.0190 1.4828 O.3 1 RES1 0.0000 10 CU -4.0574 -0.2696 2.3784 CU 1 RES1 0.0000 11 N -6.0848 -0.0916 2.4136 N.3 1 RES1 0.0000 12 C -6.7774 -0.9391 1.6078 C.2 1 RES1 0.0000 13 C -8.1715 -1.0182 1.6730 C.2 1 RES1 0.0000 14 C -8.8613 -0.2078 2.5717 C.2 1 RES1 0.0000 15 C -8.1403 0.6646 3.3899 C.2 1 RES1 0.0000 16 C -6.7540 0.6889 3.2829 C.2 1 RES1 0.0000 17 C -5.9765 -1.7808 0.6977 C.ar 1 RES1 0.0000 18 C -6.2809 -3.1385 0.5232 C.ar 1 RES1 0.0000 19 C -5.4514 -3.9471 -0.2543 C.ar 1 RES1 0.0000 20 C -4.2991 -3.4158 -0.8479 C.ar 1 RES1 0.0000 21 C -3.9959 -2.0614 -0.6911 C.ar 1 RES1 0.0000 22 C -4.8436 -1.2413 0.0592 C.ar 1 RES1 0.0000 23 C -3.6631 0.4315 4.3395 C.ar 1 RES1 0.0000 24 C -4.2007 -0.5801 5.1788 C.ar 1 RES1 0.0000 25 C -4.8582 -0.2277 6.3638 C.ar 1 RES1 0.0000 26 C -4.9981 1.1185 6.7128 C.ar 1 RES1 0.0000 27 C -4.4763 2.1259 5.8924 C.ar 1 RES1 0.0000 28 C -3.8165 1.7789 4.7092 C.ar 1 RES1 0.0000 29 C -4.0631 -1.9917 4.7515 C.2 1 RES1 0.0000 30 N -3.9421 -2.1864 3.4174 N.pl3 1 RES1 0.0000 31 C -3.7851 -3.4251 2.9363 C.2 1 RES1 0.0000 32 C -3.7503 -4.5478 3.7622 C.2 1 RES1 0.0000 33 C -3.8810 -4.3611 5.1403 C.2 1 RES1 0.0000 34 C -4.0375 -3.0703 5.6432 C.2 1 RES1 0.0000 35 H -3.6969 -3.5066 1.8573 H 1 RES1 0.0000 36 H -3.6223 -5.5368 3.3351 H 1 RES1 0.0000 37 H -3.8505 -5.2100 5.8171 H 1 RES1 0.0000 38 H -4.1107 -2.8934 6.7107 H 1 RES1 0.0000 39 H -5.2844 -0.9965 7.0024 H 1 RES1 0.0000 40 H -5.5185 1.3826 7.6291 H 1 RES1 0.0000 41 H -4.5763 3.1689 6.1797 H 1 RES1 0.0000 42 H -3.3883 2.5577 4.0820 H 1 RES1 0.0000 43 H -2.4232 0.1700 3.8263 H 1 RES1 0.0000 44 H -6.1460 1.3294 3.9103 H 1 RES1 0.0000 45 H -8.6363 1.3138 4.1031 H 1 RES1 0.0000 46 H -9.9449 -0.2511 2.6284 H 1 RES1 0.0000 47 H -8.6951 -1.6961 1.0077 H 1 RES1 0.0000 48 H -4.6712 -0.1652 0.0695 H 1 RES1 0.0000 49 H -3.1178 -1.6334 -1.1639 H 1 RES1 0.0000 50 H -3.6500 -4.0538 -1.4402 H 1 RES1 0.0000 51 H -5.6918 -4.9985 -0.3819 H 1 RES1 0.0000 52 H -7.1457 -3.5633 1.0242 H 1 RES1 0.0000 53 H 1.1995 0.0023 3.1939 H 1 RES1 0.0000 54 H 3.3604 -0.0041 1.9529 H 1 RES1 0.0000 55 H 3.3585 -0.0048 -0.5315 H 1 RES1 0.0000 56 H 1.2104 0.0028 -1.7793 H 1 RES1 0.0000 57 H -0.9462 0.0091 -0.5306 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 1 14 7 9 1 15 8 43 1 16 9 10 1 17 10 11 1 18 10 23 1 19 10 30 1 20 11 12 1 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 1 25 13 47 1 26 14 15 1 27 14 46 1 28 15 16 2 29 15 45 1 30 16 44 1 31 17 18 ar 32 17 22 ar 33 18 19 ar 34 18 52 1 35 19 20 ar 36 19 51 1 37 20 21 ar 38 20 50 1 39 21 22 ar 40 21 49 1 41 22 48 1 42 23 24 ar 43 23 28 ar 44 24 25 ar 45 24 29 1 46 25 26 ar 47 25 39 1 48 26 27 ar 49 26 40 1 50 27 28 ar 51 27 41 1 52 28 42 1 53 29 30 1 54 29 34 1 55 30 31 1 56 31 32 2 57 31 35 1 58 32 33 1 59 32 36 1 60 33 34 1 61 33 37 1 62 34 38 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_3_b_benzoic 57 62 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4059 C.ar 1 RES1 0.0000 3 C 1.2153 0.0000 2.1124 C.ar 1 RES1 0.0000 4 C 2.4192 -0.0058 1.4119 C.ar 1 RES1 0.0000 5 C 2.4154 -0.0150 0.0126 C.ar 1 RES1 0.0000 6 C 1.2061 -0.0118 -0.6931 C.ar 1 RES1 0.0000 7 C -1.2911 -0.0455 2.1032 C.2 1 RES1 0.0000 8 O -1.2213 -0.1153 3.4348 O.3 1 RES1 0.0000 9 O -2.3917 -0.0551 1.5358 O.3 1 RES1 0.0000 10 CU -3.3642 -1.3822 0.1915 CU 1 RES1 0.0000 11 C -3.6419 -2.1300 -1.6146 C.ar 1 RES1 0.0000 12 C -2.5637 -2.9736 -1.9756 C.ar 1 RES1 0.0000 13 C -2.4985 -3.5315 -3.2621 C.ar 1 RES1 0.0000 14 C -3.5128 -3.2768 -4.1844 C.ar 1 RES1 0.0000 15 C -4.6020 -2.4816 -3.8203 C.ar 1 RES1 0.0000 16 C -4.6637 -1.9157 -2.5381 C.ar 1 RES1 0.0000 17 C -1.5787 -3.2826 -0.9251 C.2 1 RES1 0.0000 18 N -1.8510 -2.7394 0.2910 N.pl3 1 RES1 0.0000 19 C -1.0841 -3.0286 1.3527 C.2 1 RES1 0.0000 20 C 0.0335 -3.8485 1.2645 C.2 1 RES1 0.0000 21 C 0.3598 -4.3782 0.0122 C.2 1 RES1 0.0000 22 C -0.4517 -4.1014 -1.0834 C.2 1 RES1 0.0000 23 N -5.0394 -0.2669 0.5715 N.3 1 RES1 0.0000 24 C -5.5606 -0.2199 1.8225 C.2 1 RES1 0.0000 25 C -6.6065 0.6557 2.1330 C.2 1 RES1 0.0000 26 C -7.1151 1.4989 1.1473 C.2 1 RES1 0.0000 27 C -6.5596 1.4550 -0.1324 C.2 1 RES1 0.0000 28 C -5.5237 0.5583 -0.3740 C.2 1 RES1 0.0000 29 C -4.9478 -1.0873 2.8542 C.ar 1 RES1 0.0000 30 C -4.6044 -0.5411 4.1022 C.ar 1 RES1 0.0000 31 C -3.9296 -1.3157 5.0498 C.ar 1 RES1 0.0000 32 C -3.5941 -2.6452 4.7598 C.ar 1 RES1 0.0000 33 C -3.9633 -3.2028 3.5330 C.ar 1 RES1 0.0000 34 C -4.6437 -2.4307 2.5870 C.ar 1 RES1 0.0000 35 H -5.5342 -1.3209 -2.2755 H 1 RES1 0.0000 36 H -5.4066 -2.3042 -4.5292 H 1 RES1 0.0000 37 H -3.4621 -3.7124 -5.1779 H 1 RES1 0.0000 38 H -1.6718 -4.1762 -3.5468 H 1 RES1 0.0000 39 H -0.2207 -4.5205 -2.0554 H 1 RES1 0.0000 40 H 1.2340 -5.0117 -0.1061 H 1 RES1 0.0000 41 H 0.6292 -4.0576 2.1461 H 1 RES1 0.0000 42 H -1.3914 -2.5914 2.2966 H 1 RES1 0.0000 43 H -4.9632 -2.8802 1.6498 H 1 RES1 0.0000 44 H -3.7378 -4.2427 3.3154 H 1 RES1 0.0000 45 H -3.0689 -3.2456 5.4967 H 1 RES1 0.0000 46 H -3.6681 -0.8855 6.0128 H 1 RES1 0.0000 47 H -4.8443 0.4972 4.3145 H 1 RES1 0.0000 48 H -5.0435 0.4934 -1.3433 H 1 RES1 0.0000 49 H -6.9125 2.1013 -0.9286 H 1 RES1 0.0000 50 H -7.9308 2.1788 1.3744 H 1 RES1 0.0000 51 H -7.0156 0.6545 3.1376 H 1 RES1 0.0000 52 H -2.1354 -0.2054 3.7808 H 1 RES1 0.0000 53 H 1.2086 0.0039 3.1969 H 1 RES1 0.0000 54 H 3.3600 -0.0021 1.9539 H 1 RES1 0.0000 55 H 3.3569 -0.0210 -0.5294 H 1 RES1 0.0000 56 H 1.2076 -0.0134 -1.7789 H 1 RES1 0.0000 57 H -0.9452 0.0022 -0.5328 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 1 14 7 9 1 15 8 52 1 16 9 10 1 17 10 11 1 18 10 18 1 19 10 23 1 20 11 12 ar 21 11 16 ar 22 12 13 ar 23 12 17 1 24 13 14 ar 25 13 38 1 26 14 15 ar 27 14 37 1 28 15 16 ar 29 15 36 1 30 16 35 1 31 17 18 1 32 17 22 1 33 18 19 1 34 19 20 2 35 19 42 1 36 20 21 1 37 20 41 1 38 21 22 1 39 21 40 1 40 22 39 1 41 23 24 1 42 23 28 1 43 24 25 1 44 24 29 1 45 25 26 1 46 25 51 1 47 26 27 1 48 26 50 1 49 27 28 2 50 27 49 1 51 28 48 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 47 1 56 31 32 ar 57 31 46 1 58 32 33 ar 59 32 45 1 60 33 34 ar 61 33 44 1 62 34 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_4_a_benzoic 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4033 C.ar 1 RES1 0.0000 3 C 1.2266 0.0000 2.0970 C.ar 1 RES1 0.0000 4 C 2.4327 -0.0176 1.3921 C.ar 1 RES1 0.0000 5 C 2.4241 -0.0327 -0.0057 C.ar 1 RES1 0.0000 6 C 1.2082 -0.0199 -0.6993 C.ar 1 RES1 0.0000 7 C -1.2762 -0.0423 2.1535 C.2 1 RES1 0.0000 8 N -1.3763 -0.9953 3.1170 N.3 1 RES1 0.0000 9 C -2.5093 -1.1008 3.8395 C.2 1 RES1 0.0000 10 C -3.5979 -0.2614 3.6345 C.2 1 RES1 0.0000 11 C -3.5115 0.7138 2.6374 C.2 1 RES1 0.0000 12 C -2.3402 0.8227 1.8886 C.2 1 RES1 0.0000 13 CU 0.0849 -2.3293 3.1943 CU 1 RES1 0.0000 14 N 1.4285 -3.5968 2.5138 N.pl3 1 RES1 0.0000 15 C 1.6793 -4.6158 3.3821 C.2 1 RES1 0.0000 16 C 2.5710 -5.6306 3.0161 C.2 1 RES1 0.0000 17 C 3.1920 -5.5862 1.7705 C.2 1 RES1 0.0000 18 C 2.9232 -4.5268 0.8977 C.2 1 RES1 0.0000 19 C 2.0298 -3.5466 1.3124 C.2 1 RES1 0.0000 20 C 0.9662 -4.5235 4.6677 C.ar 1 RES1 0.0000 21 C 0.1085 -3.4173 4.8503 C.ar 1 RES1 0.0000 22 C -0.5600 -3.2341 6.0537 C.ar 1 RES1 0.0000 23 C -0.3984 -4.1699 7.0885 C.ar 1 RES1 0.0000 24 C 0.4337 -5.2775 6.9084 C.ar 1 RES1 0.0000 25 C 1.1190 -5.4554 5.7057 C.ar 1 RES1 0.0000 26 H -1.1968 -2.3678 6.2174 H 1 RES1 0.0000 27 H -0.9200 -4.0281 8.0312 H 1 RES1 0.0000 28 H 0.5558 -6.0008 7.7090 H 1 RES1 0.0000 29 H 1.7724 -6.3150 5.5859 H 1 RES1 0.0000 30 H 2.7742 -6.4442 3.7023 H 1 RES1 0.0000 31 H 3.8839 -6.3720 1.4820 H 1 RES1 0.0000 32 H 3.3920 -4.4597 -0.0777 H 1 RES1 0.0000 33 H 1.7859 -2.6895 0.6923 H 1 RES1 0.0000 34 H 1.2335 0.0753 3.1825 H 1 RES1 0.0000 35 H 3.3735 -0.0007 1.9340 H 1 RES1 0.0000 36 H 3.3613 -0.0406 -0.5544 H 1 RES1 0.0000 37 H 1.2011 -0.0263 -1.7852 H 1 RES1 0.0000 38 H -0.9448 -0.0050 -0.5363 H 1 RES1 0.0000 39 H -2.5244 -1.8954 4.5770 H 1 RES1 0.0000 40 H -4.4923 -0.3791 4.2365 H 1 RES1 0.0000 41 H -4.3447 1.3843 2.4494 H 1 RES1 0.0000 42 H -2.2304 1.5770 1.1170 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 34 1 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 37 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 39 1 19 10 11 1 20 10 40 1 21 11 12 1 22 11 41 1 23 12 42 1 24 13 14 1 25 13 21 1 26 14 15 1 27 14 19 1 28 15 16 1 29 15 20 1 30 16 17 1 31 16 30 1 32 17 18 1 33 17 31 1 34 18 19 2 35 18 32 1 36 19 33 1 37 20 21 ar 38 20 25 ar 39 21 22 ar 40 22 23 ar 41 22 26 1 42 23 24 ar 43 23 27 1 44 24 25 ar 45 24 28 1 46 25 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_5_a_benzoic 36 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4065 C.ar 1 RES1 0.0000 3 C 1.2102 0.0000 2.1229 C.ar 1 RES1 0.0000 4 C 2.4167 -0.0001 1.4294 C.ar 1 RES1 0.0000 5 C 2.4165 -0.0003 0.0291 C.ar 1 RES1 0.0000 6 C 1.2117 -0.0002 -0.6845 C.ar 1 RES1 0.0000 7 C -1.2660 -0.0023 2.1274 C.3 1 RES1 0.0000 8 O -1.3393 -0.0012 3.4150 O.3 1 RES1 0.0000 9 CU -3.3172 -0.0167 3.2124 CU 1 RES1 0.0000 10 O -2.4111 -0.0081 1.5236 O.3 1 RES1 0.0000 11 N -4.0688 -0.0570 5.0188 N.pl3 1 RES1 0.0000 12 C -5.3805 -0.4088 5.0431 C.2 1 RES1 0.0000 13 C -6.0476 -0.6001 6.2513 C.2 1 RES1 0.0000 14 C -5.3453 -0.4061 7.4428 C.2 1 RES1 0.0000 15 C -3.9979 -0.0341 7.4017 C.2 1 RES1 0.0000 16 C -3.3853 0.1273 6.1628 C.2 1 RES1 0.0000 17 C -5.9567 -0.5956 3.6965 C.ar 1 RES1 0.0000 18 C -6.6939 -1.7355 3.3626 C.ar 1 RES1 0.0000 19 C -7.0623 -1.9578 2.0327 C.ar 1 RES1 0.0000 20 C -6.6905 -1.0576 1.0249 C.ar 1 RES1 0.0000 21 C -5.9789 0.0970 1.3487 C.ar 1 RES1 0.0000 22 C -5.6116 0.3382 2.6824 C.ar 1 RES1 0.0000 23 H -2.3379 0.3895 6.0530 H 1 RES1 0.0000 24 H -3.4269 0.1207 8.3104 H 1 RES1 0.0000 25 H -5.8461 -0.5411 8.3967 H 1 RES1 0.0000 26 H -7.0959 -0.8782 6.2494 H 1 RES1 0.0000 27 H -6.9421 -2.4619 4.1309 H 1 RES1 0.0000 28 H -7.6257 -2.8502 1.7770 H 1 RES1 0.0000 29 H -6.9741 -1.2508 -0.0048 H 1 RES1 0.0000 30 H -5.7260 0.8234 0.5828 H 1 RES1 0.0000 31 H -5.2473 1.3296 2.9625 H 1 RES1 0.0000 32 H 1.1888 -0.0010 3.2078 H 1 RES1 0.0000 33 H 3.3559 -0.0004 1.9739 H 1 RES1 0.0000 34 H 3.3603 -0.0005 -0.5090 H 1 RES1 0.0000 35 H 1.2218 -0.0003 -1.7701 H 1 RES1 0.0000 36 H -0.9445 -0.0005 -0.5340 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 36 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 34 1 12 6 35 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 22 1 20 11 12 1 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 1 25 13 26 1 26 14 15 1 27 14 25 1 28 15 16 2 29 15 24 1 30 16 23 1 31 17 18 ar 32 17 22 ar 33 18 19 ar 34 18 27 1 35 19 20 ar 36 19 28 1 37 20 21 ar 38 20 29 1 39 21 22 ar 40 21 30 1 41 22 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_a_benzoic 57 63 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4055 C.ar 1 RES1 0.0000 3 C 1.2103 0.0000 2.1200 C.ar 1 RES1 0.0000 4 C 2.4170 0.0004 1.4254 C.ar 1 RES1 0.0000 5 C 2.4172 -0.0000 0.0255 C.ar 1 RES1 0.0000 6 C 1.2115 -0.0004 -0.6860 C.ar 1 RES1 0.0000 7 C -1.2687 -0.0000 2.1298 C.3 1 RES1 0.0000 8 O -1.3263 -0.0360 3.4204 O.3 1 RES1 0.0000 9 PD -3.3806 0.0006 3.3356 PD 1 RES1 0.0000 10 N -5.3658 0.0734 2.7705 N.pl3 1 RES1 0.0000 11 C -6.3106 -0.8017 3.2005 C.2 1 RES1 0.0000 12 C -7.6594 -0.5781 2.8983 C.2 1 RES1 0.0000 13 C -8.0305 0.5227 2.1322 C.2 1 RES1 0.0000 14 C -7.0393 1.3884 1.6668 C.2 1 RES1 0.0000 15 C -5.7199 1.1297 2.0095 C.2 1 RES1 0.0000 16 C -5.8936 -1.9956 3.9652 C.ar 1 RES1 0.0000 17 C -6.5627 -2.3359 5.1489 C.ar 1 RES1 0.0000 18 C -6.1717 -3.4596 5.8782 C.ar 1 RES1 0.0000 19 C -5.1212 -4.2609 5.4215 C.ar 1 RES1 0.0000 20 C -4.4627 -3.9371 4.2307 C.ar 1 RES1 0.0000 21 C -4.8453 -2.8097 3.5040 C.ar 1 RES1 0.0000 22 N -3.9033 -0.1008 5.3312 N.pl3 1 RES1 0.0000 23 C -4.7443 0.7732 5.9415 C.2 1 RES1 0.0000 24 C -5.1716 0.5319 7.2529 C.2 1 RES1 0.0000 25 C -4.7123 -0.5859 7.9427 C.2 1 RES1 0.0000 26 C -3.8173 -1.4507 7.3106 C.2 1 RES1 0.0000 27 C -3.4393 -1.1738 6.0046 C.2 1 RES1 0.0000 28 C -5.1780 1.9846 5.2144 C.ar 1 RES1 0.0000 29 C -4.2393 2.7998 4.5597 C.ar 1 RES1 0.0000 30 C -4.6587 3.9436 3.8804 C.ar 1 RES1 0.0000 31 C -6.0154 4.2827 3.8483 C.ar 1 RES1 0.0000 32 C -6.9511 3.4801 4.5074 C.ar 1 RES1 0.0000 33 C -6.5338 2.3398 5.1952 C.ar 1 RES1 0.0000 34 O -2.4089 0.0580 1.5242 O.3 1 RES1 0.0000 35 H -2.7721 -1.8246 5.4530 H 1 RES1 0.0000 36 H -3.4237 -2.3302 7.8072 H 1 RES1 0.0000 37 H -5.0352 -0.7714 8.9627 H 1 RES1 0.0000 38 H -5.8346 1.2505 7.7219 H 1 RES1 0.0000 39 H -7.2602 1.7082 5.6993 H 1 RES1 0.0000 40 H -8.0047 3.7429 4.4885 H 1 RES1 0.0000 41 H -6.3400 5.1758 3.3221 H 1 RES1 0.0000 42 H -3.9254 4.5772 3.3897 H 1 RES1 0.0000 43 H -3.1839 2.5465 4.6045 H 1 RES1 0.0000 44 H -4.3499 -2.5686 2.5677 H 1 RES1 0.0000 45 H -3.6616 -4.5701 3.8599 H 1 RES1 0.0000 46 H -4.8248 -5.1413 5.9844 H 1 RES1 0.0000 47 H -6.6885 -3.7107 6.8000 H 1 RES1 0.0000 48 H -7.3717 -1.7052 5.5072 H 1 RES1 0.0000 49 H -4.9118 1.7826 1.7034 H 1 RES1 0.0000 50 H -7.2752 2.2550 1.0598 H 1 RES1 0.0000 51 H -9.0748 0.6942 1.8890 H 1 RES1 0.0000 52 H -8.3936 -1.2974 3.2441 H 1 RES1 0.0000 53 H 1.1890 0.0014 3.2050 H 1 RES1 0.0000 54 H 3.3563 0.0014 1.9700 H 1 RES1 0.0000 55 H 3.3606 -0.0000 -0.5131 H 1 RES1 0.0000 56 H 1.2201 -0.0015 -1.7717 H 1 RES1 0.0000 57 H -0.9452 -0.0014 -0.5332 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 1 14 7 9 1 15 7 34 1 16 8 9 1 17 9 10 1 18 9 22 1 19 9 34 1 20 10 11 1 21 10 15 1 22 11 12 1 23 11 16 1 24 12 13 1 25 12 52 1 26 13 14 1 27 13 51 1 28 14 15 2 29 14 50 1 30 15 49 1 31 16 17 ar 32 16 21 ar 33 17 18 ar 34 17 48 1 35 18 19 ar 36 18 47 1 37 19 20 ar 38 19 46 1 39 20 21 ar 40 20 45 1 41 21 44 1 42 22 23 1 43 22 27 1 44 23 24 1 45 23 28 1 46 24 25 1 47 24 38 1 48 25 26 1 49 25 37 1 50 26 27 2 51 26 36 1 52 27 35 1 53 28 29 ar 54 28 33 ar 55 29 30 ar 56 29 43 1 57 30 31 ar 58 30 42 1 59 31 32 ar 60 31 41 1 61 32 33 ar 62 32 40 1 63 33 39 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_b_benzoic 57 63 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4033 C.ar 1 RES1 0.0000 3 C 1.2177 0.0000 2.0953 C.ar 1 RES1 0.0000 4 C 2.4229 -0.0598 1.3940 C.ar 1 RES1 0.0000 5 C 2.4187 -0.0928 -0.0049 C.ar 1 RES1 0.0000 6 C 1.2059 -0.0452 -0.7028 C.ar 1 RES1 0.0000 7 C -1.2695 -0.0480 2.2006 C.2 1 RES1 0.0000 8 O -1.3392 0.3895 3.3349 O.2 1 RES1 0.0000 9 O -2.3443 -0.5820 1.6084 O.3 1 RES1 0.0000 10 PD -2.2829 -2.2376 0.4634 PD 1 RES1 0.0000 11 C -2.3472 -3.8844 -1.2502 C.ar 1 RES1 0.0000 12 C -3.7533 -3.7563 -1.0456 C.ar 1 RES1 0.0000 13 C -4.4731 -4.8090 -0.4641 C.ar 1 RES1 0.0000 14 C -3.8096 -5.9733 -0.0879 C.ar 1 RES1 0.0000 15 C -2.4237 -6.1069 -0.2756 C.ar 1 RES1 0.0000 16 C -1.6995 -5.0800 -0.8648 C.ar 1 RES1 0.0000 17 C -4.3947 -2.4486 -1.3356 C.2 1 RES1 0.0000 18 N -3.7321 -1.4342 -0.7328 N.3 1 RES1 0.0000 19 C -4.1739 -0.1707 -0.8041 C.2 1 RES1 0.0000 20 C -5.3207 0.1329 -1.5362 C.2 1 RES1 0.0000 21 C -6.0181 -0.9011 -2.1673 C.2 1 RES1 0.0000 22 C -5.5585 -2.2178 -2.0596 C.2 1 RES1 0.0000 23 N -0.9152 -3.2098 1.6831 N.pl3 1 RES1 0.0000 24 C -1.3245 -4.0452 2.6759 C.2 1 RES1 0.0000 25 C -0.3770 -4.7670 3.4137 C.2 1 RES1 0.0000 26 C 0.9800 -4.6354 3.1349 C.2 1 RES1 0.0000 27 C 1.3782 -3.7762 2.1100 C.2 1 RES1 0.0000 28 C 0.4017 -3.0802 1.4105 C.2 1 RES1 0.0000 29 C -2.7706 -4.2171 2.9469 C.ar 1 RES1 0.0000 30 C -3.6310 -3.1172 3.1126 C.ar 1 RES1 0.0000 31 C -4.9890 -3.3299 3.3586 C.ar 1 RES1 0.0000 32 C -5.4974 -4.6289 3.4543 C.ar 1 RES1 0.0000 33 C -4.6392 -5.7246 3.3208 C.ar 1 RES1 0.0000 34 C -3.2822 -5.5192 3.0723 C.ar 1 RES1 0.0000 35 H -3.6040 0.5599 -0.2405 H 1 RES1 0.0000 36 H -5.6619 1.1605 -1.5974 H 1 RES1 0.0000 37 H -6.9176 -0.6849 -2.7357 H 1 RES1 0.0000 38 H -6.0808 -3.0452 -2.5281 H 1 RES1 0.0000 39 H -5.5354 -4.6925 -0.2747 H 1 RES1 0.0000 40 H -4.3692 -6.7781 0.3768 H 1 RES1 0.0000 41 H -1.9238 -7.0217 0.0274 H 1 RES1 0.0000 42 H -0.6347 -5.1886 -1.0469 H 1 RES1 0.0000 43 H -1.8302 -3.1832 -1.9036 H 1 RES1 0.0000 44 H -3.2404 -2.1053 3.0800 H 1 RES1 0.0000 45 H -5.6437 -2.4749 3.5010 H 1 RES1 0.0000 46 H -6.5533 -4.7871 3.6551 H 1 RES1 0.0000 47 H -5.0247 -6.7361 3.4139 H 1 RES1 0.0000 48 H -2.6146 -6.3684 2.9546 H 1 RES1 0.0000 49 H 0.6580 -2.3988 0.6093 H 1 RES1 0.0000 50 H 2.4217 -3.6297 1.8552 H 1 RES1 0.0000 51 H 1.7146 -5.1871 3.7140 H 1 RES1 0.0000 52 H -0.7271 -5.4078 4.2150 H 1 RES1 0.0000 53 H 1.1966 0.0313 3.1801 H 1 RES1 0.0000 54 H 3.3649 -0.0740 1.9351 H 1 RES1 0.0000 55 H 3.3571 -0.1349 -0.5508 H 1 RES1 0.0000 56 H 1.2033 -0.0330 -1.7894 H 1 RES1 0.0000 57 H -0.9438 0.0382 -0.5358 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 12 1 18 10 18 1 19 10 23 1 20 11 12 ar 21 11 16 ar 22 11 43 1 23 12 13 ar 24 12 17 1 25 13 14 ar 26 13 39 1 27 14 15 ar 28 14 40 1 29 15 16 ar 30 15 41 1 31 16 42 1 32 17 18 1 33 17 22 1 34 18 19 1 35 19 20 2 36 19 35 1 37 20 21 1 38 20 36 1 39 21 22 1 40 21 37 1 41 22 38 1 42 23 24 1 43 23 28 1 44 24 25 1 45 24 29 1 46 25 26 1 47 25 52 1 48 26 27 1 49 26 51 1 50 27 28 2 51 27 50 1 52 28 49 1 53 29 30 ar 54 29 34 ar 55 30 31 ar 56 30 44 1 57 31 32 ar 58 31 45 1 59 32 33 ar 60 32 46 1 61 33 34 ar 62 33 47 1 63 34 48 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_2_a_benzoic 57 62 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4039 C.ar 1 RES1 0.0000 3 C 1.2175 0.0000 2.1023 C.ar 1 RES1 0.0000 4 C 2.4227 -0.0025 1.4024 C.ar 1 RES1 0.0000 5 C 2.4196 -0.0011 0.0035 C.ar 1 RES1 0.0000 6 C 1.2085 0.0012 -0.6961 C.ar 1 RES1 0.0000 7 C -1.2671 0.0088 2.1982 C.2 1 RES1 0.0000 8 O -1.2756 0.0881 3.4274 O.2 1 RES1 0.0000 9 O -2.3670 -0.0515 1.4591 O.3 1 RES1 0.0000 10 PD -4.0783 0.0099 2.5230 PD 1 RES1 0.0000 11 N -3.8878 2.0208 2.8390 N.3 1 RES1 0.0000 12 C -4.7096 2.4353 3.8327 C.2 1 RES1 0.0000 13 C -4.6083 3.7184 4.3624 C.2 1 RES1 0.0000 14 C -3.6506 4.5841 3.8296 C.2 1 RES1 0.0000 15 C -2.8205 4.1438 2.7952 C.2 1 RES1 0.0000 16 C -2.9578 2.8405 2.3249 C.2 1 RES1 0.0000 17 C -5.6339 1.3702 4.2752 C.ar 1 RES1 0.0000 18 C -6.2664 0.5683 3.2788 C.ar 1 RES1 0.0000 19 C -7.0445 -0.5393 3.6729 C.ar 1 RES1 0.0000 20 C -7.1830 -0.8495 5.0205 C.ar 1 RES1 0.0000 21 C -6.5750 -0.0423 5.9921 C.ar 1 RES1 0.0000 22 C -5.7994 1.0570 5.6266 C.ar 1 RES1 0.0000 23 N -4.2368 -2.0246 2.1828 N.pl3 1 RES1 0.0000 24 C -4.3785 -2.9918 3.1276 C.2 1 RES1 0.0000 25 C -4.5046 -4.3325 2.7284 C.2 1 RES1 0.0000 26 C -4.4766 -4.6775 1.3828 C.2 1 RES1 0.0000 27 C -4.3015 -3.6703 0.4314 C.2 1 RES1 0.0000 28 C -4.1767 -2.3621 0.8743 C.2 1 RES1 0.0000 29 C -4.3767 -2.6519 4.5674 C.ar 1 RES1 0.0000 30 C -5.2432 -3.3459 5.4319 C.ar 1 RES1 0.0000 31 C -5.2250 -3.1001 6.8030 C.ar 1 RES1 0.0000 32 C -4.3396 -2.1549 7.3308 C.ar 1 RES1 0.0000 33 C -3.4707 -1.4672 6.4796 C.ar 1 RES1 0.0000 34 C -3.4763 -1.7168 5.1052 C.ar 1 RES1 0.0000 35 H -2.3337 2.4188 1.5461 H 1 RES1 0.0000 36 H -2.0693 4.7936 2.3600 H 1 RES1 0.0000 37 H -3.5543 5.5940 4.2162 H 1 RES1 0.0000 38 H -5.2738 4.0260 5.1619 H 1 RES1 0.0000 39 H -5.2890 1.6468 6.3817 H 1 RES1 0.0000 40 H -6.6842 -0.2941 7.0413 H 1 RES1 0.0000 41 H -7.7694 -1.7090 5.3253 H 1 RES1 0.0000 42 H -7.5469 -1.1319 2.9143 H 1 RES1 0.0000 43 H -6.3715 0.9540 2.2641 H 1 RES1 0.0000 44 H -4.0127 -1.5424 0.1850 H 1 RES1 0.0000 45 H -4.2513 -3.8860 -0.6301 H 1 RES1 0.0000 46 H -4.5667 -5.7168 1.0814 H 1 RES1 0.0000 47 H -4.5878 -5.0933 3.4958 H 1 RES1 0.0000 48 H -5.9434 -4.0685 5.0219 H 1 RES1 0.0000 49 H -5.8992 -3.6448 7.4579 H 1 RES1 0.0000 50 H -4.3170 -1.9685 8.4010 H 1 RES1 0.0000 51 H -2.7595 -0.7524 6.8836 H 1 RES1 0.0000 52 H -2.7434 -1.2183 4.4767 H 1 RES1 0.0000 53 H 1.1963 0.0007 3.1869 H 1 RES1 0.0000 54 H 3.3638 -0.0052 1.9449 H 1 RES1 0.0000 55 H 3.3600 -0.0021 -0.5409 H 1 RES1 0.0000 56 H 1.2076 0.0029 -1.7825 H 1 RES1 0.0000 57 H -0.9437 0.0005 -0.5349 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 18 1 18 10 23 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 17 1 23 13 14 1 24 13 38 1 25 14 15 1 26 14 37 1 27 15 16 2 28 15 36 1 29 16 35 1 30 17 18 ar 31 17 22 ar 32 18 19 ar 33 18 43 1 34 19 20 ar 35 19 42 1 36 20 21 ar 37 20 41 1 38 21 22 ar 39 21 40 1 40 22 39 1 41 23 24 1 42 23 28 1 43 24 25 1 44 24 29 1 45 25 26 1 46 25 47 1 47 26 27 1 48 26 46 1 49 27 28 2 50 27 45 1 51 28 44 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 48 1 56 31 32 ar 57 31 49 1 58 32 33 ar 59 32 50 1 60 33 34 ar 61 33 51 1 62 34 52 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_TS_2a3a_benzoic 57 63 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4047 C.ar 1 RES1 0.0000 3 C 1.2150 0.0000 2.1090 C.ar 1 RES1 0.0000 4 C 2.4206 -0.0005 1.4104 C.ar 1 RES1 0.0000 5 C 2.4185 -0.0006 0.0115 C.ar 1 RES1 0.0000 6 C 1.2090 -0.0002 -0.6922 C.ar 1 RES1 0.0000 7 C -1.2773 0.0048 2.1577 C.2 1 RES1 0.0000 8 O -1.2656 -0.0246 3.4253 O.2 1 RES1 0.0000 9 O -2.3713 0.0517 1.4669 O.3 1 RES1 0.0000 10 PD -4.0343 -0.2431 2.6081 PD 1 RES1 0.0000 11 N -5.4542 -0.6731 4.0382 N.3 1 RES1 0.0000 12 C -5.4004 0.1143 5.1515 C.2 1 RES1 0.0000 13 C -6.1999 -0.1828 6.2605 C.2 1 RES1 0.0000 14 C -7.0655 -1.2717 6.2170 C.2 1 RES1 0.0000 15 C -7.1262 -2.0507 5.0578 C.2 1 RES1 0.0000 16 C -6.2999 -1.7191 3.9908 C.2 1 RES1 0.0000 17 C -4.5183 1.2822 5.0366 C.ar 1 RES1 0.0000 18 C -3.5345 1.2811 4.0025 C.ar 1 RES1 0.0000 19 C -2.8800 2.4902 3.7012 C.ar 1 RES1 0.0000 20 C -3.1201 3.6455 4.4466 C.ar 1 RES1 0.0000 21 C -4.0371 3.6122 5.5004 C.ar 1 RES1 0.0000 22 C -4.7458 2.4412 5.7840 C.ar 1 RES1 0.0000 23 N -4.6171 -1.7137 1.2050 N.3 1 RES1 0.0000 24 C -5.1364 -1.3634 0.0012 C.2 1 RES1 0.0000 25 C -5.2528 -2.3188 -1.0184 C.2 1 RES1 0.0000 26 C -4.8412 -3.6290 -0.7968 C.2 1 RES1 0.0000 27 C -4.3203 -3.9757 0.4533 C.2 1 RES1 0.0000 28 C -4.2227 -2.9867 1.4225 C.2 1 RES1 0.0000 29 C -5.5680 0.0343 -0.2065 C.ar 1 RES1 0.0000 30 C -5.2069 0.7057 -1.3841 C.ar 1 RES1 0.0000 31 C -5.5973 2.0300 -1.5849 C.ar 1 RES1 0.0000 32 C -6.3634 2.6895 -0.6191 C.ar 1 RES1 0.0000 33 C -6.7449 2.0197 0.5474 C.ar 1 RES1 0.0000 34 C -6.3500 0.6983 0.7548 C.ar 1 RES1 0.0000 35 H -2.5719 0.4017 3.8410 H 1 RES1 0.0000 36 H -2.1361 2.4985 2.9113 H 1 RES1 0.0000 37 H -2.5885 4.5633 4.2141 H 1 RES1 0.0000 38 H -4.2227 4.5060 6.0885 H 1 RES1 0.0000 39 H -5.5107 2.4536 6.5545 H 1 RES1 0.0000 40 H -6.1312 0.4380 7.1465 H 1 RES1 0.0000 41 H -7.6852 -1.5114 7.0755 H 1 RES1 0.0000 42 H -7.7907 -2.9042 4.9802 H 1 RES1 0.0000 43 H -6.2921 -2.2899 3.0699 H 1 RES1 0.0000 44 H -3.8009 -3.1877 2.4019 H 1 RES1 0.0000 45 H -3.9860 -4.9837 0.6734 H 1 RES1 0.0000 46 H -4.9319 -4.3724 -1.5831 H 1 RES1 0.0000 47 H -5.6848 -2.0173 -1.9661 H 1 RES1 0.0000 48 H -7.3589 2.5217 1.2894 H 1 RES1 0.0000 49 H -6.6698 3.7191 -0.7794 H 1 RES1 0.0000 50 H -5.3014 2.5472 -2.4928 H 1 RES1 0.0000 51 H -4.5981 0.1963 -2.1259 H 1 RES1 0.0000 52 H -6.6675 0.1706 1.6489 H 1 RES1 0.0000 53 H 1.1972 0.0005 3.1935 H 1 RES1 0.0000 54 H 3.3608 -0.0005 1.9539 H 1 RES1 0.0000 55 H 3.3599 -0.0005 -0.5310 H 1 RES1 0.0000 56 H 1.2115 0.0012 -1.7783 H 1 RES1 0.0000 57 H -0.9458 0.0035 -0.5309 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 18 1 18 10 23 1 19 10 35 1 20 11 12 1 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 1 25 13 40 1 26 14 15 1 27 14 41 1 28 15 16 2 29 15 42 1 30 16 43 1 31 17 18 ar 32 17 22 ar 33 18 19 ar 34 18 35 1 35 19 20 ar 36 19 36 1 37 20 21 ar 38 20 37 1 39 21 22 ar 40 21 38 1 41 22 39 1 42 23 24 1 43 23 28 1 44 24 25 1 45 24 29 1 46 25 26 1 47 25 47 1 48 26 27 1 49 26 46 1 50 27 28 2 51 27 45 1 52 28 44 1 53 29 30 ar 54 29 34 ar 55 30 31 ar 56 30 51 1 57 31 32 ar 58 31 50 1 59 32 33 ar 60 32 49 1 61 33 34 ar 62 33 48 1 63 34 52 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_a_benzoic 57 62 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4069 C.ar 1 RES1 0.0000 3 C 1.2154 0.0000 2.1161 C.ar 1 RES1 0.0000 4 C 2.4192 0.0003 1.4165 C.ar 1 RES1 0.0000 5 C 2.4162 0.0008 0.0171 C.ar 1 RES1 0.0000 6 C 1.2079 0.0008 -0.6903 C.ar 1 RES1 0.0000 7 C -1.2872 -0.0007 2.1074 C.2 1 RES1 0.0000 8 O -1.2148 0.0394 3.4429 O.3 1 RES1 0.0000 9 O -2.3847 -0.0375 1.5208 O.3 1 RES1 0.0000 10 PD -4.2776 0.2173 2.6718 PD 1 RES1 0.0000 11 N -4.5259 -1.7847 3.0584 N.pl3 1 RES1 0.0000 12 C -5.6034 -2.0873 3.8415 C.2 1 RES1 0.0000 13 C -5.8859 -3.4241 4.1437 C.2 1 RES1 0.0000 14 C -5.0728 -4.4340 3.6384 C.2 1 RES1 0.0000 15 C -3.9843 -4.1023 2.8252 C.2 1 RES1 0.0000 16 C -3.7472 -2.7599 2.5564 C.2 1 RES1 0.0000 17 C -6.3695 -0.9201 4.2721 C.ar 1 RES1 0.0000 18 C -5.9031 0.3368 3.8086 C.ar 1 RES1 0.0000 19 C -6.5886 1.4950 4.1747 C.ar 1 RES1 0.0000 20 C -7.7253 1.4101 4.9902 C.ar 1 RES1 0.0000 21 C -8.1859 0.1713 5.4441 C.ar 1 RES1 0.0000 22 C -7.5093 -0.9929 5.0858 C.ar 1 RES1 0.0000 23 N -4.1685 2.2869 2.3728 N.3 1 RES1 0.0000 24 C -5.0243 2.9123 1.5218 C.2 1 RES1 0.0000 25 C -5.0663 4.3114 1.4637 C.2 1 RES1 0.0000 26 C -4.2127 5.0686 2.2602 C.2 1 RES1 0.0000 27 C -3.3113 4.4111 3.1014 C.2 1 RES1 0.0000 28 C -3.3251 3.0230 3.1275 C.2 1 RES1 0.0000 29 C -5.9109 2.0852 0.6783 C.ar 1 RES1 0.0000 30 C -7.2845 2.3611 0.6322 C.ar 1 RES1 0.0000 31 C -8.1333 1.5659 -0.1386 C.ar 1 RES1 0.0000 32 C -7.6134 0.5015 -0.8810 C.ar 1 RES1 0.0000 33 C -6.2407 0.2361 -0.8568 C.ar 1 RES1 0.0000 34 C -5.3895 1.0220 -0.0797 C.ar 1 RES1 0.0000 35 H -2.6613 2.4637 3.7771 H 1 RES1 0.0000 36 H -2.6179 4.9558 3.7327 H 1 RES1 0.0000 37 H -4.2389 6.1533 2.2167 H 1 RES1 0.0000 38 H -5.7580 4.7814 0.7733 H 1 RES1 0.0000 39 H -7.6874 3.1781 1.2242 H 1 RES1 0.0000 40 H -9.1988 1.7751 -0.1575 H 1 RES1 0.0000 41 H -8.2750 -0.1135 -1.4841 H 1 RES1 0.0000 42 H -5.8314 -0.5760 -1.4510 H 1 RES1 0.0000 43 H -4.3195 0.8335 -0.0784 H 1 RES1 0.0000 44 H -2.9314 -2.4293 1.9232 H 1 RES1 0.0000 45 H -3.3338 -4.8617 2.4058 H 1 RES1 0.0000 46 H -5.2881 -5.4726 3.8710 H 1 RES1 0.0000 47 H -6.7410 -3.6625 4.7656 H 1 RES1 0.0000 48 H -7.8691 -1.9551 5.4392 H 1 RES1 0.0000 49 H -9.0673 0.1137 6.0754 H 1 RES1 0.0000 50 H -8.2506 2.3191 5.2714 H 1 RES1 0.0000 51 H -6.2525 2.4681 3.8346 H 1 RES1 0.0000 52 H -2.1305 -0.0053 3.8019 H 1 RES1 0.0000 53 H 1.2091 -0.0019 3.2005 H 1 RES1 0.0000 54 H 3.3594 -0.0006 1.9594 H 1 RES1 0.0000 55 H 3.3580 0.0010 -0.5241 H 1 RES1 0.0000 56 H 1.2120 0.0016 -1.7760 H 1 RES1 0.0000 57 H -0.9463 0.0006 -0.5306 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 1 14 7 9 1 15 8 52 1 16 9 10 1 17 10 11 1 18 10 18 1 19 10 23 1 20 11 12 1 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 1 25 13 47 1 26 14 15 1 27 14 46 1 28 15 16 2 29 15 45 1 30 16 44 1 31 17 18 ar 32 17 22 ar 33 18 19 ar 34 19 20 ar 35 19 51 1 36 20 21 ar 37 20 50 1 38 21 22 ar 39 21 49 1 40 22 48 1 41 23 24 1 42 23 28 1 43 24 25 1 44 24 29 1 45 25 26 1 46 25 38 1 47 26 27 1 48 26 37 1 49 27 28 2 50 27 36 1 51 28 35 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 39 1 56 31 32 ar 57 31 40 1 58 32 33 ar 59 32 41 1 60 33 34 ar 61 33 42 1 62 34 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_b_benzoic 57 62 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4058 C.ar 1 RES1 0.0000 3 C 1.2114 0.0000 2.1152 C.ar 1 RES1 0.0000 4 C 2.4178 -0.0436 1.4173 C.ar 1 RES1 0.0000 5 C 2.4173 -0.0608 0.0182 C.ar 1 RES1 0.0000 6 C 1.2096 -0.0260 -0.6902 C.ar 1 RES1 0.0000 7 C -1.2843 -0.0718 2.1203 C.2 1 RES1 0.0000 8 O -1.2675 0.4396 3.3496 O.3 1 RES1 0.0000 9 O -2.3192 -0.5735 1.6574 O.3 1 RES1 0.0000 10 PD -2.3453 -2.2519 0.1198 PD 1 RES1 0.0000 11 N -3.5947 -1.2444 -1.1677 N.pl3 1 RES1 0.0000 12 C -3.9395 -1.9415 -2.2897 C.2 1 RES1 0.0000 13 C -4.8014 -1.3630 -3.2284 C.2 1 RES1 0.0000 14 C -5.3016 -0.0829 -3.0102 C.2 1 RES1 0.0000 15 C -4.9396 0.6114 -1.8513 C.2 1 RES1 0.0000 16 C -4.0816 -0.0101 -0.9516 C.2 1 RES1 0.0000 17 C -3.3356 -3.2697 -2.3694 C.ar 1 RES1 0.0000 18 C -2.4976 -3.6411 -1.2862 C.ar 1 RES1 0.0000 19 C -1.8830 -4.8938 -1.2994 C.ar 1 RES1 0.0000 20 C -2.0979 -5.7706 -2.3715 C.ar 1 RES1 0.0000 21 C -2.9264 -5.4058 -3.4360 C.ar 1 RES1 0.0000 22 C -3.5440 -4.1569 -3.4353 C.ar 1 RES1 0.0000 23 N -1.0605 -3.4267 1.2976 N.3 1 RES1 0.0000 24 C -1.5332 -4.4343 2.0798 C.2 1 RES1 0.0000 25 C -0.6446 -5.3153 2.7118 C.2 1 RES1 0.0000 26 C 0.7284 -5.1612 2.5480 C.2 1 RES1 0.0000 27 C 1.1989 -4.1147 1.7519 C.2 1 RES1 0.0000 28 C 0.2738 -3.2759 1.1447 C.2 1 RES1 0.0000 29 C -2.9936 -4.6101 2.2249 C.ar 1 RES1 0.0000 30 C -3.5515 -5.8848 2.0471 C.ar 1 RES1 0.0000 31 C -4.9298 -6.0714 2.1580 C.ar 1 RES1 0.0000 32 C -5.7601 -4.9895 2.4640 C.ar 1 RES1 0.0000 33 C -5.2080 -3.7205 2.6634 C.ar 1 RES1 0.0000 34 C -3.8318 -3.5283 2.5426 C.ar 1 RES1 0.0000 35 H 0.5864 -2.4681 0.4955 H 1 RES1 0.0000 36 H 2.2586 -3.9504 1.5909 H 1 RES1 0.0000 37 H 1.4195 -5.8414 3.0370 H 1 RES1 0.0000 38 H -1.0520 -6.1026 3.3362 H 1 RES1 0.0000 39 H -2.9060 -6.7210 1.7932 H 1 RES1 0.0000 40 H -5.3544 -7.0588 2.0028 H 1 RES1 0.0000 41 H -6.8325 -5.1362 2.5540 H 1 RES1 0.0000 42 H -5.8486 -2.8814 2.9197 H 1 RES1 0.0000 43 H -3.4032 -2.5462 2.7134 H 1 RES1 0.0000 44 H -3.7636 0.4628 -0.0289 H 1 RES1 0.0000 45 H -5.3120 1.6086 -1.6449 H 1 RES1 0.0000 46 H -5.9704 0.3703 -3.7358 H 1 RES1 0.0000 47 H -5.0744 -1.9181 -4.1184 H 1 RES1 0.0000 48 H -4.1872 -3.8741 -4.2639 H 1 RES1 0.0000 49 H -3.0888 -6.0907 -4.2626 H 1 RES1 0.0000 50 H -1.6131 -6.7434 -2.3712 H 1 RES1 0.0000 51 H -1.2371 -5.2022 -0.4850 H 1 RES1 0.0000 52 H -2.1467 0.3025 3.7533 H 1 RES1 0.0000 53 H 1.1998 0.0108 3.1998 H 1 RES1 0.0000 54 H 3.3566 -0.0597 1.9624 H 1 RES1 0.0000 55 H 3.3592 -0.0905 -0.5220 H 1 RES1 0.0000 56 H 1.2126 -0.0193 -1.7758 H 1 RES1 0.0000 57 H -0.9403 0.0204 -0.5407 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 57 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 53 1 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 56 1 13 7 8 1 14 7 9 1 15 8 52 1 16 9 10 1 17 10 11 1 18 10 18 1 19 10 23 1 20 11 12 1 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 1 25 13 47 1 26 14 15 1 27 14 46 1 28 15 16 2 29 15 45 1 30 16 44 1 31 17 18 ar 32 17 22 ar 33 18 19 ar 34 19 20 ar 35 19 51 1 36 20 21 ar 37 20 50 1 38 21 22 ar 39 21 49 1 40 22 48 1 41 23 24 1 42 23 28 1 43 24 25 1 44 24 29 1 45 25 26 1 46 25 38 1 47 26 27 1 48 26 37 1 49 27 28 2 50 27 36 1 51 28 35 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 39 1 56 31 32 ar 57 31 40 1 58 32 33 ar 59 32 41 1 60 33 34 ar 61 33 42 1 62 34 43 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_4_a_benzoic 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4014 C.ar 1 RES1 0.0000 3 C 1.2300 0.0000 2.1030 C.ar 1 RES1 0.0000 4 C 2.4288 0.0830 1.4007 C.ar 1 RES1 0.0000 5 C 2.4126 0.0933 -0.0028 C.ar 1 RES1 0.0000 6 C 1.2050 0.0326 -0.7006 C.ar 1 RES1 0.0000 7 C -1.2056 0.0897 2.2195 C.2 1 RES1 0.0000 8 N -0.9520 0.2012 3.5565 N.3 1 RES1 0.0000 9 C -1.9662 0.3522 4.4267 C.2 1 RES1 0.0000 10 C -3.2938 0.3885 4.0169 C.2 1 RES1 0.0000 11 C -3.5726 0.2586 2.6534 C.2 1 RES1 0.0000 12 C -2.5228 0.1112 1.7516 C.2 1 RES1 0.0000 13 PD 1.0294 -0.0270 4.0833 PD 1 RES1 0.0000 14 N 3.0090 -0.4269 4.6366 N.pl3 1 RES1 0.0000 15 C 3.3624 0.1848 5.7966 C.2 1 RES1 0.0000 16 C 4.6734 0.1430 6.2701 C.2 1 RES1 0.0000 17 C 5.6244 -0.5947 5.5651 C.2 1 RES1 0.0000 18 C 5.2342 -1.2825 4.4135 C.2 1 RES1 0.0000 19 C 3.9179 -1.1705 3.9773 C.2 1 RES1 0.0000 20 C 2.2473 0.8365 6.5189 C.ar 1 RES1 0.0000 21 C 2.3168 2.1719 6.9358 C.ar 1 RES1 0.0000 22 C 1.2209 2.7608 7.5678 C.ar 1 RES1 0.0000 23 C 0.0531 2.0230 7.7994 C.ar 1 RES1 0.0000 24 C -0.0150 0.6850 7.4085 C.ar 1 RES1 0.0000 25 C 1.0737 0.0860 6.7610 C.ar 1 RES1 0.0000 26 H 3.3779 0.1634 1.9169 H 1 RES1 0.0000 27 H 3.3521 0.1566 -0.5448 H 1 RES1 0.0000 28 H 1.2006 0.0344 -1.7861 H 1 RES1 0.0000 29 H -0.9400 -0.0068 -0.5442 H 1 RES1 0.0000 30 H -2.7150 0.0154 0.6892 H 1 RES1 0.0000 31 H -4.5981 0.2761 2.2971 H 1 RES1 0.0000 32 H -4.0828 0.5142 4.7501 H 1 RES1 0.0000 33 H -1.6821 0.4497 5.4674 H 1 RES1 0.0000 34 H 1.0650 -0.9859 6.5629 H 1 RES1 0.0000 35 H -0.8981 0.0928 7.6325 H 1 RES1 0.0000 36 H -0.7898 2.4873 8.3023 H 1 RES1 0.0000 37 H 1.2755 3.7994 7.8801 H 1 RES1 0.0000 38 H 3.2169 2.7484 6.7430 H 1 RES1 0.0000 39 H 3.5652 -1.6636 3.0801 H 1 RES1 0.0000 40 H 5.9340 -1.8950 3.8555 H 1 RES1 0.0000 41 H 6.6485 -0.6518 5.9214 H 1 RES1 0.0000 42 H 4.9215 0.6568 7.1926 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 29 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 32 1 21 11 12 1 22 11 31 1 23 12 30 1 24 13 14 1 25 14 15 1 26 14 19 1 27 15 16 1 28 15 20 1 29 16 17 1 30 16 42 1 31 17 18 1 32 17 41 1 33 18 19 2 34 18 40 1 35 19 39 1 36 20 21 ar 37 20 25 ar 38 21 22 ar 39 21 38 1 40 22 23 ar 41 22 37 1 42 23 24 ar 43 23 36 1 44 24 25 ar 45 24 35 1 46 25 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_5_a_benzoic 36 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4064 C.ar 1 RES1 0.0000 3 C 1.2097 0.0000 2.1238 C.ar 1 RES1 0.0000 4 C 2.4161 0.0000 1.4302 C.ar 1 RES1 0.0000 5 C 2.4166 -0.0001 0.0299 C.ar 1 RES1 0.0000 6 C 1.2120 -0.0000 -0.6839 C.ar 1 RES1 0.0000 7 C -1.2630 -0.0000 2.1283 C.3 1 RES1 0.0000 8 O -1.3328 -0.0005 3.4194 O.3 1 RES1 0.0000 9 PD -3.3690 -0.0044 3.3441 PD 1 RES1 0.0000 10 O -2.4115 0.0011 1.5274 O.3 1 RES1 0.0000 11 C -4.1864 -0.3301 5.4910 C.ar 1 RES1 0.0000 12 C -5.1348 0.7039 5.2093 C.ar 1 RES1 0.0000 13 C -5.0814 1.9103 5.9142 C.ar 1 RES1 0.0000 14 C -4.0916 2.1013 6.8797 C.ar 1 RES1 0.0000 15 C -3.1326 1.1084 7.1425 C.ar 1 RES1 0.0000 16 C -3.1891 -0.1060 6.4703 C.ar 1 RES1 0.0000 17 C -6.0444 0.5082 4.0585 C.2 1 RES1 0.0000 18 N -5.3730 0.0513 2.9725 N.3 1 RES1 0.0000 19 C -6.0029 -0.1571 1.8052 C.2 1 RES1 0.0000 20 C -7.3705 0.0804 1.6857 C.2 1 RES1 0.0000 21 C -8.0764 0.5595 2.7932 C.2 1 RES1 0.0000 22 C -7.4059 0.7854 3.9987 C.2 1 RES1 0.0000 23 H -4.4016 -1.3549 5.1829 H 1 RES1 0.0000 24 H -2.4826 -0.8984 6.6966 H 1 RES1 0.0000 25 H -2.3630 1.2846 7.8871 H 1 RES1 0.0000 26 H -4.0508 3.0418 7.4213 H 1 RES1 0.0000 27 H -5.7855 2.7033 5.6813 H 1 RES1 0.0000 28 H -5.3866 -0.5054 0.9831 H 1 RES1 0.0000 29 H -7.8658 -0.1049 0.7389 H 1 RES1 0.0000 30 H -9.1415 0.7557 2.7184 H 1 RES1 0.0000 31 H -7.9219 1.1573 4.8775 H 1 RES1 0.0000 32 H 1.1883 0.0001 3.2088 H 1 RES1 0.0000 33 H 3.3551 -0.0001 1.9750 H 1 RES1 0.0000 34 H 3.3605 -0.0002 -0.5077 H 1 RES1 0.0000 35 H 1.2223 -0.0000 -1.7695 H 1 RES1 0.0000 36 H -0.9437 0.0006 -0.5358 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 36 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 33 1 10 5 6 ar 11 5 34 1 12 6 35 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 18 1 20 11 12 ar 21 11 16 ar 22 11 23 1 23 12 13 ar 24 12 17 1 25 13 14 ar 26 13 27 1 27 14 15 ar 28 14 26 1 29 15 16 ar 30 15 25 1 31 16 24 1 32 17 18 1 33 17 22 1 34 18 19 1 35 19 20 2 36 19 28 1 37 20 21 1 38 20 29 1 39 21 22 1 40 21 30 1 41 22 31 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE benzoic_acid 15 15 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4028 C.ar 1 RES1 0.0000 3 C 1.2154 0.0000 2.1028 C.ar 1 RES1 0.0000 4 C 2.4218 0.0000 1.4059 C.ar 1 RES1 0.0000 5 C 2.4199 0.0000 0.0074 C.ar 1 RES1 0.0000 6 C 1.2099 0.0000 -0.6932 C.ar 1 RES1 0.0000 7 C -1.2563 0.0000 2.1974 C.2 1 RES1 0.0000 8 O -1.3132 0.0000 3.4115 O.2 1 RES1 0.0000 9 O -2.3756 0.0000 1.4254 O.3 1 RES1 0.0000 10 H -3.1270 0.0000 2.0466 H 1 RES1 0.0000 11 H 1.1891 0.0000 3.1876 H 1 RES1 0.0000 12 H 3.3621 0.0000 1.9503 H 1 RES1 0.0000 13 H 3.3609 0.0000 -0.5366 H 1 RES1 0.0000 14 H 1.2096 0.0000 -1.7797 H 1 RES1 0.0000 15 H -0.9428 0.0000 -0.5360 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 15 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 13 1 12 6 14 1 13 7 8 2 14 7 9 1 15 9 10 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_1_a_nitrobenzoic 50 59 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4044 C.ar 1 RES1 0.0000 3 C 1.2086 0.0000 2.1195 C.ar 1 RES1 0.0000 4 C 2.4193 0.0042 1.4336 C.ar 1 RES1 0.0000 5 C 2.3939 0.0083 0.0391 C.ar 1 RES1 0.0000 6 C 1.2065 0.0050 -0.6928 C.ar 1 RES1 0.0000 7 C -1.2792 0.0020 2.1321 C.2 1 RES1 0.0000 8 O -1.3330 0.0412 3.4146 O.3 1 RES1 0.0000 9 RU -3.4517 0.1531 3.3880 RU 1 RES1 0.0000 10 C -4.4745 0.0692 5.3523 C.ar 1 RES1 0.0000 11 C -3.7378 -1.1288 5.1375 C.ar 1 RES1 0.0000 12 C -3.9582 -1.9290 3.9749 C.ar 1 RES1 0.0000 13 C -4.8826 -1.4782 2.9981 C.ar 1 RES1 0.0000 14 C -5.6351 -0.2797 3.1948 C.ar 1 RES1 0.0000 15 C -5.4164 0.4858 4.3656 C.ar 1 RES1 0.0000 16 N 3.6819 0.0168 -0.6955 N.pl3 1 RES1 0.0000 17 O 4.7101 0.0212 -0.0252 O.2 1 RES1 0.0000 18 N -3.1457 2.2778 3.2164 N.3 1 RES1 0.0000 19 C -4.0090 3.1095 2.5720 C.2 1 RES1 0.0000 20 C -3.8692 4.4988 2.6717 C.2 1 RES1 0.0000 21 C -2.8307 5.0481 3.4181 C.2 1 RES1 0.0000 22 C -1.9368 4.1859 4.0543 C.2 1 RES1 0.0000 23 C -2.1280 2.8160 3.9294 C.2 1 RES1 0.0000 24 C -5.1149 2.5386 1.7681 C.ar 1 RES1 0.0000 25 C -4.8535 1.6762 0.6931 C.ar 1 RES1 0.0000 26 C -5.9106 1.1478 -0.0489 C.ar 1 RES1 0.0000 27 C -7.2327 1.4671 0.2814 C.ar 1 RES1 0.0000 28 C -7.4961 2.3375 1.3445 C.ar 1 RES1 0.0000 29 C -6.4390 2.8830 2.0773 C.ar 1 RES1 0.0000 30 O -2.4081 -0.0228 1.5296 O.3 1 RES1 0.0000 31 O 3.6285 0.0203 -1.9217 O.2 1 RES1 0.0000 32 H -1.4633 2.1069 4.4056 H 1 RES1 0.0000 33 H -1.1050 4.5580 4.6426 H 1 RES1 0.0000 34 H -2.7154 6.1251 3.4933 H 1 RES1 0.0000 35 H -4.5737 5.1275 2.1384 H 1 RES1 0.0000 36 H -6.6383 3.5662 2.8993 H 1 RES1 0.0000 37 H -8.5199 2.5973 1.5970 H 1 RES1 0.0000 38 H -8.0538 1.0515 -0.2954 H 1 RES1 0.0000 39 H -5.7025 0.4904 -0.8882 H 1 RES1 0.0000 40 H -3.8301 1.4192 0.4483 H 1 RES1 0.0000 41 H -4.9562 -2.0020 2.0510 H 1 RES1 0.0000 42 H -3.3431 -2.8013 3.7890 H 1 RES1 0.0000 43 H -2.9371 -1.3927 5.8204 H 1 RES1 0.0000 44 H -4.2589 0.6973 6.2083 H 1 RES1 0.0000 45 H -5.8973 1.4527 4.4548 H 1 RES1 0.0000 46 H -6.2885 0.0925 2.4166 H 1 RES1 0.0000 47 H 1.1894 -0.0071 3.2040 H 1 RES1 0.0000 48 H 3.3706 0.0035 1.9514 H 1 RES1 0.0000 49 H 1.2449 0.0059 -1.7752 H 1 RES1 0.0000 50 H -0.9434 -0.0058 -0.5350 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 47 1 8 4 5 ar 9 4 48 1 10 5 6 ar 11 5 16 1 12 6 49 1 13 7 8 1 14 7 30 1 15 8 9 1 16 9 10 1 17 9 11 1 18 9 12 1 19 9 13 1 20 9 14 1 21 9 15 1 22 9 18 1 23 9 30 1 24 10 11 ar 25 10 15 ar 26 10 44 1 27 11 12 ar 28 11 43 1 29 12 13 ar 30 12 42 1 31 13 14 ar 32 13 41 1 33 14 15 ar 34 14 46 1 35 15 45 1 36 16 17 1 37 16 31 1 38 18 19 1 39 18 23 1 40 19 20 1 41 19 24 1 42 20 21 1 43 20 35 1 44 21 22 1 45 21 34 1 46 22 23 2 47 22 33 1 48 23 32 1 49 24 25 ar 50 24 29 ar 51 25 26 ar 52 25 40 1 53 26 27 ar 54 26 39 1 55 27 28 ar 56 27 38 1 57 28 29 ar 58 28 37 1 59 29 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_2_a_nitrobenzoic 50 59 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4034 C.ar 1 RES1 0.0000 3 C 1.2162 0.0000 2.1035 C.ar 1 RES1 0.0000 4 C 2.4249 -0.0044 1.4131 C.ar 1 RES1 0.0000 5 C 2.3957 -0.0080 0.0189 C.ar 1 RES1 0.0000 6 C 1.2022 -0.0041 -0.7023 C.ar 1 RES1 0.0000 7 C -1.2753 -0.0078 2.1961 C.2 1 RES1 0.0000 8 O -1.2569 -0.0241 3.4297 O.2 1 RES1 0.0000 9 N 3.6754 -0.0174 -0.7228 N.pl3 1 RES1 0.0000 10 O 4.7111 -0.0217 -0.0625 O.2 1 RES1 0.0000 11 O -2.3673 0.0005 1.4617 O.3 1 RES1 0.0000 12 RU -4.2907 -0.1782 2.1438 RU 1 RES1 0.0000 13 C -3.9399 0.7126 4.4347 C.ar 1 RES1 0.0000 14 C -4.4513 -0.4772 5.0183 C.ar 1 RES1 0.0000 15 C -5.5597 -0.4220 5.8666 C.ar 1 RES1 0.0000 16 C -6.1697 0.8105 6.1237 C.ar 1 RES1 0.0000 17 C -5.6787 1.9912 5.5453 C.ar 1 RES1 0.0000 18 C -4.5591 1.9433 4.7152 C.ar 1 RES1 0.0000 19 C -3.8254 -1.7483 4.6016 C.2 1 RES1 0.0000 20 N -3.5731 -1.8211 3.2708 N.pl3 1 RES1 0.0000 21 C -2.9286 -2.8832 2.7623 C.2 1 RES1 0.0000 22 C -2.5405 -3.9524 3.5645 C.2 1 RES1 0.0000 23 C -2.8325 -3.9111 4.9298 C.2 1 RES1 0.0000 24 C -3.4818 -2.7935 5.4562 C.2 1 RES1 0.0000 25 C -6.4039 0.4603 2.3973 C.ar 1 RES1 0.0000 26 C -6.3889 -0.9082 2.0642 C.ar 1 RES1 0.0000 27 C -5.6439 -1.3421 0.9171 C.ar 1 RES1 0.0000 28 C -4.9814 -0.3944 0.0880 C.ar 1 RES1 0.0000 29 C -5.0465 1.0023 0.4048 C.ar 1 RES1 0.0000 30 C -5.7325 1.4209 1.5609 C.ar 1 RES1 0.0000 31 O 3.6170 -0.0220 -1.9503 O.2 1 RES1 0.0000 32 H -2.7272 -2.8505 1.6972 H 1 RES1 0.0000 33 H -2.0200 -4.7950 3.1226 H 1 RES1 0.0000 34 H -2.5432 -4.7317 5.5790 H 1 RES1 0.0000 35 H -3.6942 -2.7078 6.5165 H 1 RES1 0.0000 36 H -5.9583 -1.3338 6.3026 H 1 RES1 0.0000 37 H -7.0343 0.8525 6.7800 H 1 RES1 0.0000 38 H -6.1569 2.9404 5.7681 H 1 RES1 0.0000 39 H -4.1403 2.8565 4.3016 H 1 RES1 0.0000 40 H -2.9252 0.6775 4.0044 H 1 RES1 0.0000 41 H -5.6819 2.4570 1.8740 H 1 RES1 0.0000 42 H -4.4568 1.7109 -0.1648 H 1 RES1 0.0000 43 H -4.3537 -0.7338 -0.7278 H 1 RES1 0.0000 44 H -5.5276 -2.4022 0.7184 H 1 RES1 0.0000 45 H -6.8298 -1.6373 2.7338 H 1 RES1 0.0000 46 H -6.8316 0.7817 3.3399 H 1 RES1 0.0000 47 H 1.1963 0.0035 3.1876 H 1 RES1 0.0000 48 H 3.3774 -0.0048 1.9288 H 1 RES1 0.0000 49 H 1.2331 -0.0034 -1.7849 H 1 RES1 0.0000 50 H -0.9430 0.0061 -0.5344 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 47 1 8 4 5 ar 9 4 48 1 10 5 6 ar 11 5 9 1 12 6 49 1 13 7 8 2 14 7 11 1 15 9 10 1 16 9 31 1 17 11 12 1 18 12 13 1 19 12 20 1 20 12 25 1 21 12 26 1 22 12 27 1 23 12 28 1 24 12 29 1 25 12 30 1 26 13 14 ar 27 13 18 ar 28 13 40 1 29 14 15 ar 30 14 19 1 31 15 16 ar 32 15 36 1 33 16 17 ar 34 16 37 1 35 17 18 ar 36 17 38 1 37 18 39 1 38 19 20 1 39 19 24 1 40 20 21 1 41 21 22 2 42 21 32 1 43 22 23 1 44 22 33 1 45 23 24 1 46 23 34 1 47 24 35 1 48 25 26 ar 49 25 30 ar 50 25 46 1 51 26 27 ar 52 26 45 1 53 27 28 ar 54 27 44 1 55 28 29 ar 56 28 43 1 57 29 30 ar 58 29 42 1 59 30 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_TS_2a3a_nitrobenzoic 50 59 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4039 C.ar 1 RES1 0.0000 3 C 1.2125 0.0000 2.1112 C.ar 1 RES1 0.0000 4 C 2.4219 -0.0028 1.4219 C.ar 1 RES1 0.0000 5 C 2.3945 -0.0044 0.0279 C.ar 1 RES1 0.0000 6 C 1.2037 -0.0019 -0.6980 C.ar 1 RES1 0.0000 7 C -1.2841 -0.0001 2.1584 C.2 1 RES1 0.0000 8 O -1.2619 0.0165 3.4214 O.2 1 RES1 0.0000 9 N 3.6780 -0.0095 -0.7113 N.pl3 1 RES1 0.0000 10 O 4.7103 -0.0164 -0.0470 O.2 1 RES1 0.0000 11 O -2.3735 -0.0159 1.4767 O.3 1 RES1 0.0000 12 RU -4.2580 -0.0502 2.3835 RU 1 RES1 0.0000 13 C -5.3699 1.8931 2.3878 C.ar 1 RES1 0.0000 14 C -6.1523 0.8929 3.0601 C.ar 1 RES1 0.0000 15 C -6.4634 -0.3237 2.4183 C.ar 1 RES1 0.0000 16 C -5.9894 -0.5597 1.0816 C.ar 1 RES1 0.0000 17 C -5.2365 0.4235 0.4078 C.ar 1 RES1 0.0000 18 C -4.9083 1.6492 1.0790 C.ar 1 RES1 0.0000 19 C -3.6594 0.0313 4.5078 C.ar 1 RES1 0.0000 20 C -3.8687 -1.2610 5.0721 C.ar 1 RES1 0.0000 21 C -4.2377 -1.4102 6.4108 C.ar 1 RES1 0.0000 22 C -4.4079 -0.2755 7.2087 C.ar 1 RES1 0.0000 23 C -4.1973 1.0050 6.6794 C.ar 1 RES1 0.0000 24 C -3.8227 1.1537 5.3436 C.ar 1 RES1 0.0000 25 C -3.6817 -2.3842 4.1499 C.2 1 RES1 0.0000 26 N -3.7578 -2.0448 2.8321 N.pl3 1 RES1 0.0000 27 C -3.5128 -2.9660 1.8825 C.2 1 RES1 0.0000 28 C -3.2188 -4.2880 2.1966 C.2 1 RES1 0.0000 29 C -3.1707 -4.6615 3.5432 C.2 1 RES1 0.0000 30 C -3.3975 -3.7007 4.5250 C.2 1 RES1 0.0000 31 O 3.6207 -0.0078 -1.9382 O.2 1 RES1 0.0000 32 H -3.5578 -2.6097 0.8597 H 1 RES1 0.0000 33 H -3.0303 -5.0017 1.4022 H 1 RES1 0.0000 34 H -2.9431 -5.6856 3.8225 H 1 RES1 0.0000 35 H -3.3312 -3.9501 5.5781 H 1 RES1 0.0000 36 H -4.4134 -2.3977 6.8285 H 1 RES1 0.0000 37 H -4.6996 -0.3896 8.2485 H 1 RES1 0.0000 38 H -4.3133 1.8782 7.3150 H 1 RES1 0.0000 39 H -3.6224 2.1453 4.9454 H 1 RES1 0.0000 40 H -2.5570 0.0859 3.8453 H 1 RES1 0.0000 41 H -5.0743 2.7937 2.9120 H 1 RES1 0.0000 42 H -4.2335 2.3527 0.6049 H 1 RES1 0.0000 43 H -4.8158 0.2155 -0.5690 H 1 RES1 0.0000 44 H -6.1602 -1.5236 0.6143 H 1 RES1 0.0000 45 H -6.9953 -1.1016 2.9536 H 1 RES1 0.0000 46 H -6.4237 1.0378 4.0989 H 1 RES1 0.0000 47 H 1.1956 0.0029 3.1952 H 1 RES1 0.0000 48 H 3.3736 -0.0034 1.9390 H 1 RES1 0.0000 49 H 1.2378 -0.0003 -1.7805 H 1 RES1 0.0000 50 H -0.9431 0.0039 -0.5346 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 47 1 8 4 5 ar 9 4 48 1 10 5 6 ar 11 5 9 1 12 6 49 1 13 7 8 2 14 7 11 1 15 9 10 1 16 9 31 1 17 11 12 1 18 12 13 1 19 12 14 1 20 12 15 1 21 12 16 1 22 12 17 1 23 12 18 1 24 12 19 1 25 12 26 1 26 13 14 ar 27 13 18 ar 28 13 41 1 29 14 15 ar 30 14 46 1 31 15 16 ar 32 15 45 1 33 16 17 ar 34 16 44 1 35 17 18 ar 36 17 43 1 37 18 42 1 38 19 20 ar 39 19 24 ar 40 19 40 1 41 20 21 ar 42 20 25 1 43 21 22 ar 44 21 36 1 45 22 23 ar 46 22 37 1 47 23 24 ar 48 23 38 1 49 24 39 1 50 25 26 1 51 25 30 1 52 26 27 1 53 27 28 2 54 27 32 1 55 28 29 1 56 28 33 1 57 29 30 1 58 29 34 1 59 30 35 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_a_nitrobenzoic 50 59 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4052 C.ar 1 RES1 0.0000 3 C 1.2122 0.0000 2.1165 C.ar 1 RES1 0.0000 4 C 2.4208 -0.0002 1.4261 C.ar 1 RES1 0.0000 5 C 2.3932 -0.0010 0.0325 C.ar 1 RES1 0.0000 6 C 1.2036 -0.0007 -0.6959 C.ar 1 RES1 0.0000 7 C -1.2915 -0.0025 2.1206 C.2 1 RES1 0.0000 8 O -1.2128 0.0023 3.4345 O.3 1 RES1 0.0000 9 N 3.6794 -0.0035 -0.7065 N.pl3 1 RES1 0.0000 10 O 4.7089 -0.0031 -0.0393 O.2 1 RES1 0.0000 11 O -2.3740 -0.0036 1.5005 O.3 1 RES1 0.0000 12 RU -4.4385 0.0172 2.1179 RU 1 RES1 0.0000 13 C -4.6950 2.1078 1.3387 C.ar 1 RES1 0.0000 14 C -5.3113 2.0150 2.6047 C.ar 1 RES1 0.0000 15 C -6.2681 0.9733 2.8336 C.3 1 RES1 0.0000 16 C -6.6041 0.0804 1.7849 C.3 1 RES1 0.0000 17 C -6.0545 0.2677 0.4666 C.3 1 RES1 0.0000 18 C -5.1123 1.2747 0.2412 C.ar 1 RES1 0.0000 19 C -4.0241 -0.5122 4.0625 C.ar 1 RES1 0.0000 20 C -3.8792 -1.9068 4.3049 C.ar 1 RES1 0.0000 21 C -3.6577 -2.4007 5.5980 C.ar 1 RES1 0.0000 22 C -3.5730 -1.5212 6.6764 C.ar 1 RES1 0.0000 23 C -3.7038 -0.1467 6.4609 C.ar 1 RES1 0.0000 24 C -3.9264 0.3497 5.1691 C.ar 1 RES1 0.0000 25 C -3.9645 -2.7544 3.1175 C.2 1 RES1 0.0000 26 N -4.2434 -2.0714 1.9699 N.pl3 1 RES1 0.0000 27 C -4.3111 -2.7283 0.7958 C.2 1 RES1 0.0000 28 C -4.1302 -4.1017 0.6995 C.2 1 RES1 0.0000 29 C -3.8567 -4.8197 1.8686 C.2 1 RES1 0.0000 30 C -3.7689 -4.1409 3.0788 C.2 1 RES1 0.0000 31 O 3.6204 -0.0065 -1.9325 O.2 1 RES1 0.0000 32 H -4.5133 -2.1144 -0.0741 H 1 RES1 0.0000 33 H -4.2004 -4.5902 -0.2661 H 1 RES1 0.0000 34 H -3.7081 -5.8946 1.8333 H 1 RES1 0.0000 35 H -3.5434 -4.6743 3.9950 H 1 RES1 0.0000 36 H -3.5544 -3.4685 5.7693 H 1 RES1 0.0000 37 H -3.4021 -1.9047 7.6775 H 1 RES1 0.0000 38 H -3.6339 0.5435 7.2973 H 1 RES1 0.0000 39 H -4.0146 1.4237 5.0269 H 1 RES1 0.0000 40 H -2.1247 -0.0404 3.8217 H 1 RES1 0.0000 41 H -3.8864 2.8151 1.1895 H 1 RES1 0.0000 42 H -4.6268 1.3713 -0.7231 H 1 RES1 0.0000 43 H -6.3212 -0.4214 -0.3277 H 1 RES1 0.0000 44 H -7.2761 -0.7477 1.9789 H 1 RES1 0.0000 45 H -6.6737 0.8191 3.8263 H 1 RES1 0.0000 46 H -4.9995 2.6620 3.4153 H 1 RES1 0.0000 47 H 1.2052 -0.0003 3.2004 H 1 RES1 0.0000 48 H 3.3722 -0.0000 1.9436 H 1 RES1 0.0000 49 H 1.2392 -0.0009 -1.7783 H 1 RES1 0.0000 50 H -0.9437 -0.0005 -0.5339 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 47 1 8 4 5 ar 9 4 48 1 10 5 6 ar 11 5 9 1 12 6 49 1 13 7 8 1 14 7 11 1 15 8 40 1 16 9 10 1 17 9 31 1 18 11 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 12 16 1 23 12 17 1 24 12 18 1 25 12 19 1 26 12 26 1 27 13 14 ar 28 13 18 ar 29 13 41 1 30 14 15 1 31 14 46 1 32 15 16 1 33 15 45 1 34 16 17 1 35 16 44 1 36 17 18 1 37 17 43 1 38 18 42 1 39 19 20 ar 40 19 24 ar 41 20 21 ar 42 20 25 1 43 21 22 ar 44 21 36 1 45 22 23 ar 46 22 37 1 47 23 24 ar 48 23 38 1 49 24 39 1 50 25 26 1 51 25 30 1 52 26 27 1 53 27 28 2 54 27 32 1 55 28 29 1 56 28 33 1 57 29 30 1 58 29 34 1 59 30 35 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_3_b_nitrobenzoic 50 59 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4028 C.ar 1 RES1 0.0000 3 C 1.2038 0.0000 2.1195 C.ar 1 RES1 0.0000 4 C 2.4139 -0.0459 1.4316 C.ar 1 RES1 0.0000 5 C 2.3895 -0.0517 0.0391 C.ar 1 RES1 0.0000 6 C 1.2026 -0.0109 -0.6936 C.ar 1 RES1 0.0000 7 C -1.2936 -0.0236 2.1048 C.2 1 RES1 0.0000 8 O -1.2936 0.5930 3.2805 O.3 1 RES1 0.0000 9 N 3.6742 -0.1202 -0.6965 N.pl3 1 RES1 0.0000 10 O 4.7016 -0.1735 -0.0281 O.2 1 RES1 0.0000 11 O -2.3352 -0.5390 1.6700 O.3 1 RES1 0.0000 12 RU -2.6486 -2.4250 0.5787 RU 1 RES1 0.0000 13 C -3.0620 -1.4682 -1.4067 C.ar 1 RES1 0.0000 14 C -2.1003 -2.4886 -1.5805 C.ar 1 RES1 0.0000 15 C -2.3910 -3.7977 -1.0812 C.3 1 RES1 0.0000 16 C -3.6462 -4.0582 -0.4685 C.3 1 RES1 0.0000 17 C -4.6551 -3.0327 -0.4175 C.3 1 RES1 0.0000 18 C -4.3728 -1.7456 -0.8847 C.ar 1 RES1 0.0000 19 C -0.8353 -3.0163 1.3330 C.ar 1 RES1 0.0000 20 C -0.8165 -3.3243 2.7158 C.ar 1 RES1 0.0000 21 C 0.3834 -3.6471 3.3733 C.ar 1 RES1 0.0000 22 C 1.5754 -3.6924 2.6575 C.ar 1 RES1 0.0000 23 C 1.5666 -3.4285 1.2817 C.ar 1 RES1 0.0000 24 C 0.3751 -3.0970 0.6320 C.ar 1 RES1 0.0000 25 C -2.1188 -3.3020 3.3762 C.2 1 RES1 0.0000 26 N -3.1572 -2.9959 2.5449 N.3 1 RES1 0.0000 27 C -4.4123 -2.9379 3.0298 C.2 1 RES1 0.0000 28 C -4.7112 -3.1999 4.3604 C.2 1 RES1 0.0000 29 C -3.6595 -3.5200 5.2261 C.2 1 RES1 0.0000 30 C -2.3610 -3.5648 4.7318 C.2 1 RES1 0.0000 31 O 3.6169 -0.1300 -1.9231 O.2 1 RES1 0.0000 32 H 0.4065 -2.8670 -0.4284 H 1 RES1 0.0000 33 H 2.4931 -3.4778 0.7157 H 1 RES1 0.0000 34 H 2.5039 -3.9444 3.1607 H 1 RES1 0.0000 35 H 0.3868 -3.8733 4.4360 H 1 RES1 0.0000 36 H -1.5306 -3.8070 5.3848 H 1 RES1 0.0000 37 H -3.8527 -3.7313 6.2735 H 1 RES1 0.0000 38 H -5.7390 -3.1542 4.7034 H 1 RES1 0.0000 39 H -5.1813 -2.6702 2.3148 H 1 RES1 0.0000 40 H -1.6290 -4.5676 -1.1012 H 1 RES1 0.0000 41 H -1.1253 -2.2601 -1.9923 H 1 RES1 0.0000 42 H -2.8100 -0.4475 -1.6748 H 1 RES1 0.0000 43 H -5.0948 -0.9446 -0.7774 H 1 RES1 0.0000 44 H -5.6078 -3.2453 0.0558 H 1 RES1 0.0000 45 H -3.8410 -5.0325 -0.0353 H 1 RES1 0.0000 46 H -2.1803 0.4988 3.6817 H 1 RES1 0.0000 47 H 1.1903 0.0052 3.2033 H 1 RES1 0.0000 48 H 3.3635 -0.0757 1.9514 H 1 RES1 0.0000 49 H 1.2440 0.0018 -1.7760 H 1 RES1 0.0000 50 H -0.9440 -0.0012 -0.5301 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 50 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 47 1 8 4 5 ar 9 4 48 1 10 5 6 ar 11 5 9 1 12 6 49 1 13 7 8 1 14 7 11 1 15 8 46 1 16 9 10 1 17 9 31 1 18 11 12 1 19 12 13 1 20 12 14 1 21 12 15 1 22 12 16 1 23 12 17 1 24 12 18 1 25 12 19 1 26 12 26 1 27 13 14 ar 28 13 18 ar 29 13 42 1 30 14 15 1 31 14 41 1 32 15 16 1 33 15 40 1 34 16 17 1 35 16 45 1 36 17 18 1 37 17 44 1 38 18 43 1 39 19 20 ar 40 19 24 ar 41 20 21 ar 42 20 25 1 43 21 22 ar 44 21 35 1 45 22 23 ar 46 22 34 1 47 23 24 ar 48 23 33 1 49 24 32 1 50 25 26 1 51 25 30 1 52 26 27 1 53 27 28 2 54 27 39 1 55 28 29 1 56 28 38 1 57 29 30 1 58 29 37 1 59 30 36 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Ru_4_a_nitrobenzoic 33 41 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 RES1 0.0000 2 C 0.0000 0.0000 1.4386 C.3 1 RES1 0.0000 3 C 1.2080 0.0000 2.1790 C.3 1 RES1 0.0000 4 C 2.4328 -0.2109 1.4858 C.3 1 RES1 0.0000 5 C 2.4230 -0.3400 0.0579 C.3 1 RES1 0.0000 6 C 1.2097 -0.1464 -0.6850 C.3 1 RES1 0.0000 7 RU 1.1415 -1.8345 0.9226 RU 1 RES1 0.0000 8 N 1.4746 -3.5147 -0.3183 N.pl3 1 RES1 0.0000 9 C 1.8582 -4.6582 0.3249 C.2 1 RES1 0.0000 10 C 2.0186 -5.8454 -0.3936 C.2 1 RES1 0.0000 11 C 1.7874 -5.8601 -1.7676 C.2 1 RES1 0.0000 12 C 1.3909 -4.6845 -2.4107 C.2 1 RES1 0.0000 13 C 1.2446 -3.5338 -1.6455 C.2 1 RES1 0.0000 14 C 2.0574 -4.4878 1.7680 C.ar 1 RES1 0.0000 15 C 1.8441 -3.1716 2.2674 C.ar 1 RES1 0.0000 16 C 2.0361 -2.9478 3.6404 C.ar 1 RES1 0.0000 17 C 2.4009 -3.9930 4.4966 C.ar 1 RES1 0.0000 18 C 2.5964 -5.2804 3.9889 C.ar 1 RES1 0.0000 19 C 2.4246 -5.5299 2.6245 C.ar 1 RES1 0.0000 20 H 1.8884 -1.9548 4.0555 H 1 RES1 0.0000 21 H 2.5363 -3.8016 5.5574 H 1 RES1 0.0000 22 H 2.8847 -6.0899 4.6524 H 1 RES1 0.0000 23 H 2.5776 -6.5349 2.2423 H 1 RES1 0.0000 24 H 2.3212 -6.7487 0.1232 H 1 RES1 0.0000 25 H 1.9145 -6.7796 -2.3310 H 1 RES1 0.0000 26 H 1.2010 -4.6536 -3.4778 H 1 RES1 0.0000 27 H 0.9369 -2.5914 -2.0834 H 1 RES1 0.0000 28 H 3.3584 -0.3452 2.0336 H 1 RES1 0.0000 29 H 1.1839 0.0248 3.2613 H 1 RES1 0.0000 30 H -0.9474 0.0088 1.9674 H 1 RES1 0.0000 31 H -0.9412 0.0252 -0.5374 H 1 RES1 0.0000 32 H 1.2229 -0.2333 -1.7659 H 1 RES1 0.0000 33 H 3.3465 -0.5670 -0.4631 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 31 1 5 2 3 1 6 2 7 1 7 2 30 1 8 3 4 1 9 3 7 1 10 3 29 1 11 4 5 1 12 4 7 1 13 4 28 1 14 5 6 1 15 5 7 1 16 5 33 1 17 6 7 1 18 6 32 1 19 7 8 1 20 7 15 1 21 8 9 1 22 8 13 1 23 9 10 1 24 9 14 1 25 10 11 1 26 10 24 1 27 11 12 1 28 11 25 1 29 12 13 2 30 12 26 1 31 13 27 1 32 14 15 ar 33 14 19 ar 34 15 16 ar 35 16 17 ar 36 16 20 1 37 17 18 ar 38 17 21 1 39 18 19 ar 40 18 22 1 41 19 23 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_a_nitrobenzoic 59 65 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4040 C.ar 1 RES1 0.0000 3 C 1.2075 0.0000 2.1202 C.ar 1 RES1 0.0000 4 C 2.4188 0.0002 1.4352 C.ar 1 RES1 0.0000 5 C 2.3941 0.0000 0.0405 C.ar 1 RES1 0.0000 6 C 1.2071 -0.0002 -0.6924 C.ar 1 RES1 0.0000 7 C -1.2814 0.0000 2.1338 C.3 1 RES1 0.0000 8 O -1.3274 -0.0111 3.4158 O.3 1 RES1 0.0000 9 CU -3.3208 -0.0001 3.2953 CU 1 RES1 0.0000 10 N -3.7696 0.0541 5.2549 N.pl3 1 RES1 0.0000 11 C -4.3469 1.1595 5.7879 C.2 1 RES1 0.0000 12 C -4.7855 1.1600 7.1155 C.2 1 RES1 0.0000 13 C -4.6076 0.0203 7.8981 C.2 1 RES1 0.0000 14 C -3.9951 -1.1030 7.3386 C.2 1 RES1 0.0000 15 C -3.5938 -1.0467 6.0088 C.2 1 RES1 0.0000 16 C -4.4951 2.3383 4.9069 C.ar 1 RES1 0.0000 17 C -5.7212 3.0147 4.8359 C.ar 1 RES1 0.0000 18 C -5.8836 4.0829 3.9521 C.ar 1 RES1 0.0000 19 C -4.8226 4.4870 3.1349 C.ar 1 RES1 0.0000 20 C -3.5893 3.8319 3.2174 C.ar 1 RES1 0.0000 21 C -3.4210 2.7658 4.1044 C.ar 1 RES1 0.0000 22 N 3.6822 0.0000 -0.6932 N.pl3 1 RES1 0.0000 23 O 4.7109 -0.0045 -0.0231 O.2 1 RES1 0.0000 24 N -5.2243 0.2598 2.7006 N.pl3 1 RES1 0.0000 25 C -6.0909 -0.7833 2.7254 C.2 1 RES1 0.0000 26 C -7.4460 -0.5858 2.4436 C.2 1 RES1 0.0000 27 C -7.9006 0.6905 2.1160 C.2 1 RES1 0.0000 28 C -6.9916 1.7498 2.0776 C.2 1 RES1 0.0000 29 C -5.6597 1.4926 2.3818 C.2 1 RES1 0.0000 30 C -5.5413 -2.1127 3.0690 C.ar 1 RES1 0.0000 31 C -4.3496 -2.5654 2.4728 C.ar 1 RES1 0.0000 32 C -3.7935 -3.7879 2.8573 C.ar 1 RES1 0.0000 33 C -4.4279 -4.5727 3.8262 C.ar 1 RES1 0.0000 34 C -5.6277 -4.1388 4.3997 C.ar 1 RES1 0.0000 35 C -6.1839 -2.9155 4.0223 C.ar 1 RES1 0.0000 36 O -2.3941 0.2415 1.5428 O.3 1 RES1 0.0000 37 O 3.6307 0.0046 -1.9197 O.2 1 RES1 0.0000 38 H -4.9146 2.2807 2.4008 H 1 RES1 0.0000 39 H -7.3020 2.7582 1.8275 H 1 RES1 0.0000 40 H -8.9491 0.8541 1.8848 H 1 RES1 0.0000 41 H -8.1174 -1.4375 2.4590 H 1 RES1 0.0000 42 H -7.1018 -2.5652 4.4860 H 1 RES1 0.0000 43 H -6.1280 -4.7513 5.1442 H 1 RES1 0.0000 44 H -3.9976 -5.5253 4.1208 H 1 RES1 0.0000 45 H -2.8792 -4.1356 2.3857 H 1 RES1 0.0000 46 H -3.8857 -1.9841 1.6787 H 1 RES1 0.0000 47 H -2.4456 2.2952 4.2083 H 1 RES1 0.0000 48 H -2.7531 4.1628 2.6085 H 1 RES1 0.0000 49 H -4.9510 5.3190 2.4487 H 1 RES1 0.0000 50 H -6.8388 4.5968 3.8979 H 1 RES1 0.0000 51 H -6.5521 2.6830 5.4522 H 1 RES1 0.0000 52 H -3.1431 -1.8984 5.5106 H 1 RES1 0.0000 53 H -3.8368 -2.0101 7.9111 H 1 RES1 0.0000 54 H -4.9345 0.0124 8.9337 H 1 RES1 0.0000 55 H -5.2341 2.0597 7.5224 H 1 RES1 0.0000 56 H 1.1847 0.0001 3.2046 H 1 RES1 0.0000 57 H 3.3696 0.0005 1.9538 H 1 RES1 0.0000 58 H 1.2462 -0.0005 -1.7747 H 1 RES1 0.0000 59 H -0.9443 -0.0001 -0.5335 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 22 1 12 6 58 1 13 7 8 1 14 7 9 1 15 7 36 1 16 8 9 1 17 9 10 1 18 9 24 1 19 9 36 1 20 10 11 1 21 10 15 1 22 11 12 1 23 11 16 1 24 12 13 1 25 12 55 1 26 13 14 1 27 13 54 1 28 14 15 2 29 14 53 1 30 15 52 1 31 16 17 ar 32 16 21 ar 33 17 18 ar 34 17 51 1 35 18 19 ar 36 18 50 1 37 19 20 ar 38 19 49 1 39 20 21 ar 40 20 48 1 41 21 47 1 42 22 23 1 43 22 37 1 44 24 25 1 45 24 29 1 46 25 26 1 47 25 30 1 48 26 27 1 49 26 41 1 50 27 28 1 51 27 40 1 52 28 29 2 53 28 39 1 54 29 38 1 55 30 31 ar 56 30 35 ar 57 31 32 ar 58 31 46 1 59 32 33 ar 60 32 45 1 61 33 34 ar 62 33 44 1 63 34 35 ar 64 34 43 1 65 35 42 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_1_b_nitrobenzoic 59 63 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4037 C.ar 1 RES1 0.0000 3 C 1.2148 0.0000 2.1021 C.ar 1 RES1 0.0000 4 C 2.4217 0.0845 1.4093 C.ar 1 RES1 0.0000 5 C 2.3869 0.1517 0.0166 C.ar 1 RES1 0.0000 6 C 1.1966 0.0729 -0.7057 C.ar 1 RES1 0.0000 7 C -1.2856 0.1061 2.1794 C.2 1 RES1 0.0000 8 O -1.4104 -0.3636 3.2965 O.2 1 RES1 0.0000 9 N 3.6448 0.3664 -0.7215 N.pl3 1 RES1 0.0000 10 O 4.6975 0.1874 -0.1198 O.2 1 RES1 0.0000 11 O -2.2534 0.7934 1.5744 O.3 1 RES1 0.0000 12 CU -1.8440 2.5504 0.9258 CU 1 RES1 0.0000 13 N -2.7098 2.3471 -0.8263 N.3 1 RES1 0.0000 14 C -2.7254 3.4516 -1.6142 C.2 1 RES1 0.0000 15 C -3.1116 3.3658 -2.9532 C.2 1 RES1 0.0000 16 C -3.5255 2.1355 -3.4627 C.2 1 RES1 0.0000 17 C -3.5590 1.0188 -2.6214 C.2 1 RES1 0.0000 18 C -3.1377 1.1621 -1.3048 C.2 1 RES1 0.0000 19 C -2.3541 4.7167 -0.9496 C.ar 1 RES1 0.0000 20 C -1.4863 5.6363 -1.5549 C.ar 1 RES1 0.0000 21 C -1.1614 6.8193 -0.8955 C.ar 1 RES1 0.0000 22 C -1.6895 7.0951 0.3726 C.ar 1 RES1 0.0000 23 C -2.5532 6.1870 0.9834 C.ar 1 RES1 0.0000 24 C -2.8947 5.0017 0.3234 C.ar 1 RES1 0.0000 25 N -0.9865 3.1993 2.5708 N.3 1 RES1 0.0000 26 C 0.0482 4.0835 2.5749 C.2 1 RES1 0.0000 27 C 0.4628 4.6639 3.7793 C.2 1 RES1 0.0000 28 C -0.1665 4.3201 4.9731 C.2 1 RES1 0.0000 29 C -1.1979 3.3785 4.9541 C.2 1 RES1 0.0000 30 C -1.5783 2.8387 3.7330 C.2 1 RES1 0.0000 31 C 0.7483 4.3711 1.3065 C.ar 1 RES1 0.0000 32 C 1.2337 5.6598 1.0342 C.ar 1 RES1 0.0000 33 C 1.9555 5.9062 -0.1326 C.ar 1 RES1 0.0000 34 C 2.2043 4.8719 -1.0409 C.ar 1 RES1 0.0000 35 C 1.7359 3.5822 -0.7749 C.ar 1 RES1 0.0000 36 C 1.0163 3.3344 0.3952 C.ar 1 RES1 0.0000 37 O 3.5486 0.7377 -1.8935 O.2 1 RES1 0.0000 38 H -2.3563 2.0876 3.6533 H 1 RES1 0.0000 39 H -1.6980 3.0588 5.8614 H 1 RES1 0.0000 40 H 0.1609 4.7621 5.9095 H 1 RES1 0.0000 41 H 1.3020 5.3502 3.7668 H 1 RES1 0.0000 42 H 1.0277 6.4689 1.7283 H 1 RES1 0.0000 43 H 2.3272 6.9070 -0.3330 H 1 RES1 0.0000 44 H 2.7827 5.0649 -1.9397 H 1 RES1 0.0000 45 H 1.9786 2.7605 -1.4428 H 1 RES1 0.0000 46 H 0.7431 2.3173 0.6464 H 1 RES1 0.0000 47 H -3.6683 4.3578 0.7395 H 1 RES1 0.0000 48 H -2.9913 6.4098 1.9517 H 1 RES1 0.0000 49 H -1.4337 8.0237 0.8742 H 1 RES1 0.0000 50 H -0.4830 7.5248 -1.3642 H 1 RES1 0.0000 51 H -1.0548 5.4108 -2.5253 H 1 RES1 0.0000 52 H -3.1214 0.3436 -0.5938 H 1 RES1 0.0000 53 H -3.8999 0.0525 -2.9765 H 1 RES1 0.0000 54 H -3.8390 2.0520 -4.4990 H 1 RES1 0.0000 55 H -3.1144 4.2620 -3.5639 H 1 RES1 0.0000 56 H 1.1947 -0.0378 3.1865 H 1 RES1 0.0000 57 H 3.3754 0.1246 1.9223 H 1 RES1 0.0000 58 H 1.2235 0.0960 -1.7884 H 1 RES1 0.0000 59 H -0.9411 -0.0341 -0.5347 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 9 1 12 6 58 1 13 7 8 2 14 7 11 1 15 9 10 1 16 9 37 1 17 11 12 1 18 12 13 1 19 12 25 1 20 13 14 1 21 13 18 1 22 14 15 1 23 14 19 1 24 15 16 1 25 15 55 1 26 16 17 1 27 16 54 1 28 17 18 2 29 17 53 1 30 18 52 1 31 19 20 ar 32 19 24 ar 33 20 21 ar 34 20 51 1 35 21 22 ar 36 21 50 1 37 22 23 ar 38 22 49 1 39 23 24 ar 40 23 48 1 41 24 47 1 42 25 26 1 43 25 30 1 44 26 27 1 45 26 31 1 46 27 28 1 47 27 41 1 48 28 29 1 49 28 40 1 50 29 30 2 51 29 39 1 52 30 38 1 53 31 32 ar 54 31 36 ar 55 32 33 ar 56 32 42 1 57 33 34 ar 58 33 43 1 59 34 35 ar 60 34 44 1 61 35 36 ar 62 35 45 1 63 36 46 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_TS_1a3b_nitrobenzoic 59 64 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4039 C.ar 1 RES1 0.0000 3 C 1.2114 0.0000 2.1132 C.ar 1 RES1 0.0000 4 C 2.4208 -0.0069 1.4240 C.ar 1 RES1 0.0000 5 C 2.3937 -0.0100 0.0300 C.ar 1 RES1 0.0000 6 C 1.2036 -0.0040 -0.6974 C.ar 1 RES1 0.0000 7 C -1.2898 -0.0069 2.1432 C.2 1 RES1 0.0000 8 O -1.2559 0.0170 3.4199 O.3 1 RES1 0.0000 9 N 3.6781 -0.0217 -0.7085 N.pl3 1 RES1 0.0000 10 O 4.7097 -0.0250 -0.0433 O.2 1 RES1 0.0000 11 O -2.3766 -0.0424 1.4785 O.3 1 RES1 0.0000 12 CU -4.0660 -0.3244 2.3918 CU 1 RES1 0.0000 13 N -6.0970 -0.1465 2.4248 N.3 1 RES1 0.0000 14 C -6.7826 -1.0067 1.6266 C.2 1 RES1 0.0000 15 C -8.1758 -1.0967 1.6912 C.2 1 RES1 0.0000 16 C -8.8726 -0.2833 2.5818 C.2 1 RES1 0.0000 17 C -8.1591 0.6025 3.3923 C.2 1 RES1 0.0000 18 C -6.7728 0.6367 3.2864 C.2 1 RES1 0.0000 19 C -5.9718 -1.8490 0.7260 C.ar 1 RES1 0.0000 20 C -6.2613 -3.2111 0.5621 C.ar 1 RES1 0.0000 21 C -5.4224 -4.0169 -0.2084 C.ar 1 RES1 0.0000 22 C -4.2752 -3.4782 -0.8056 C.ar 1 RES1 0.0000 23 C -3.9866 -2.1196 -0.6592 C.ar 1 RES1 0.0000 24 C -4.8429 -1.3024 0.0853 C.ar 1 RES1 0.0000 25 C -3.6749 0.4012 4.3316 C.ar 1 RES1 0.0000 26 C -4.1783 -0.6083 5.1953 C.ar 1 RES1 0.0000 27 C -4.8098 -0.2493 6.3923 C.ar 1 RES1 0.0000 28 C -4.9584 1.0994 6.7283 C.ar 1 RES1 0.0000 29 C -4.4718 2.1038 5.8829 C.ar 1 RES1 0.0000 30 C -3.8387 1.7513 4.6871 C.ar 1 RES1 0.0000 31 C -4.0314 -2.0219 4.7792 C.2 1 RES1 0.0000 32 N -3.9160 -2.2246 3.4453 N.pl3 1 RES1 0.0000 33 C -3.7546 -3.4657 2.9712 C.2 1 RES1 0.0000 34 C -3.7074 -4.5826 3.8043 C.2 1 RES1 0.0000 35 C -3.8304 -4.3877 5.1820 C.2 1 RES1 0.0000 36 C -3.9926 -3.0946 5.6774 C.2 1 RES1 0.0000 37 O 3.6211 -0.0291 -1.9353 O.2 1 RES1 0.0000 38 H -3.6730 -3.5539 1.8923 H 1 RES1 0.0000 39 H -3.5756 -5.5736 3.3829 H 1 RES1 0.0000 40 H -3.7901 -5.2318 5.8641 H 1 RES1 0.0000 41 H -4.0614 -2.9122 6.7442 H 1 RES1 0.0000 42 H -5.2096 -1.0148 7.0514 H 1 RES1 0.0000 43 H -5.4586 1.3677 7.6544 H 1 RES1 0.0000 44 H -4.5785 3.1488 6.1604 H 1 RES1 0.0000 45 H -3.4392 2.5282 4.0390 H 1 RES1 0.0000 46 H -2.4173 0.1560 3.8236 H 1 RES1 0.0000 47 H -6.1705 1.2877 3.9084 H 1 RES1 0.0000 48 H -8.6611 1.2546 4.0987 H 1 RES1 0.0000 49 H -9.9558 -0.3344 2.6381 H 1 RES1 0.0000 50 H -8.6936 -1.7851 1.0321 H 1 RES1 0.0000 51 H -4.6857 -0.2239 0.0826 H 1 RES1 0.0000 52 H -3.1150 -1.6859 -1.1389 H 1 RES1 0.0000 53 H -3.6202 -4.1137 -1.3942 H 1 RES1 0.0000 54 H -5.6520 -5.0715 -0.3287 H 1 RES1 0.0000 55 H -7.1228 -3.6410 1.0645 H 1 RES1 0.0000 56 H 1.1953 0.0034 3.1972 H 1 RES1 0.0000 57 H 3.3724 -0.0097 1.9412 H 1 RES1 0.0000 58 H 1.2387 -0.0018 -1.7798 H 1 RES1 0.0000 59 H -0.9442 0.0098 -0.5328 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 9 1 12 6 58 1 13 7 8 1 14 7 11 1 15 8 46 1 16 9 10 1 17 9 37 1 18 11 12 1 19 12 13 1 20 12 25 1 21 12 32 1 22 13 14 1 23 13 18 1 24 14 15 1 25 14 19 1 26 15 16 1 27 15 50 1 28 16 17 1 29 16 49 1 30 17 18 2 31 17 48 1 32 18 47 1 33 19 20 ar 34 19 24 ar 35 20 21 ar 36 20 55 1 37 21 22 ar 38 21 54 1 39 22 23 ar 40 22 53 1 41 23 24 ar 42 23 52 1 43 24 51 1 44 25 26 ar 45 25 30 ar 46 26 27 ar 47 26 31 1 48 27 28 ar 49 27 42 1 50 28 29 ar 51 28 43 1 52 29 30 ar 53 29 44 1 54 30 45 1 55 31 32 1 56 31 36 1 57 32 33 1 58 33 34 2 59 33 38 1 60 34 35 1 61 34 39 1 62 35 36 1 63 35 40 1 64 36 41 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_3_b_nitrobenzoic 59 64 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4031 C.ar 1 RES1 0.0000 3 C 1.2262 0.0000 2.0899 C.ar 1 RES1 0.0000 4 C 2.4306 0.0380 1.3827 C.ar 1 RES1 0.0000 5 C 2.4219 0.0726 -0.0187 C.ar 1 RES1 0.0000 6 C 1.2063 0.0415 -0.7065 C.ar 1 RES1 0.0000 7 C -1.2653 0.0550 2.1701 C.2 1 RES1 0.0000 8 N -2.1977 0.9608 1.7818 N.3 1 RES1 0.0000 9 C -3.3306 1.0856 2.4974 C.2 1 RES1 0.0000 10 C -3.6036 0.3060 3.6165 C.2 1 RES1 0.0000 11 C -2.6585 -0.6410 4.0139 C.2 1 RES1 0.0000 12 C -1.4769 -0.7621 3.2852 C.2 1 RES1 0.0000 13 CU -1.7664 2.2921 0.3068 CU 1 RES1 0.0000 14 N -0.9057 3.2834 -1.2341 N.3 1 RES1 0.0000 15 C -1.8161 4.0123 -1.9328 C.2 1 RES1 0.0000 16 C -1.3770 4.9507 -2.8772 C.2 1 RES1 0.0000 17 C -0.0151 5.1042 -3.1156 C.2 1 RES1 0.0000 18 C 0.9019 4.3085 -2.4211 C.2 1 RES1 0.0000 19 C 0.4065 3.4122 -1.4827 C.2 1 RES1 0.0000 20 C -3.2218 3.7036 -1.6246 C.ar 1 RES1 0.0000 21 C -3.4616 2.7485 -0.6077 C.ar 1 RES1 0.0000 22 C -4.7689 2.3293 -0.3716 C.ar 1 RES1 0.0000 23 C -5.8380 2.8850 -1.0910 C.ar 1 RES1 0.0000 24 C -5.6000 3.8617 -2.0609 C.ar 1 RES1 0.0000 25 C -4.2939 4.2653 -2.3361 C.ar 1 RES1 0.0000 26 O -0.2430 3.0426 1.6867 O.3 1 RES1 0.0000 27 C 0.7190 3.8014 1.5456 C.2 1 RES1 0.0000 28 O 1.9672 3.3761 1.7444 O.3 1 RES1 0.0000 29 C 0.6031 5.2065 1.1032 C.ar 1 RES1 0.0000 30 C -0.6774 5.7024 0.8080 C.ar 1 RES1 0.0000 31 C -0.8264 6.9819 0.2870 C.ar 1 RES1 0.0000 32 C 0.3180 7.7526 0.0831 C.ar 1 RES1 0.0000 33 C 1.5977 7.2962 0.3965 C.ar 1 RES1 0.0000 34 C 1.7388 6.0094 0.9079 C.ar 1 RES1 0.0000 35 N 0.1671 9.1052 -0.5035 N.pl3 1 RES1 0.0000 36 O 1.1853 9.7764 -0.6380 O.2 1 RES1 0.0000 37 O -0.9663 9.4539 -0.8231 O.2 1 RES1 0.0000 38 H -4.9831 1.5522 0.3570 H 1 RES1 0.0000 39 H -6.8529 2.5488 -0.8959 H 1 RES1 0.0000 40 H -6.4275 4.2942 -2.6151 H 1 RES1 0.0000 41 H -4.1179 5.0009 -3.1158 H 1 RES1 0.0000 42 H -2.0981 5.5523 -3.4176 H 1 RES1 0.0000 43 H 0.3294 5.8320 -3.8444 H 1 RES1 0.0000 44 H 1.9696 4.3856 -2.5938 H 1 RES1 0.0000 45 H 1.0641 2.7721 -0.9028 H 1 RES1 0.0000 46 H -0.9413 -0.0693 -0.5404 H 1 RES1 0.0000 47 H 1.1931 0.0314 -1.7925 H 1 RES1 0.0000 48 H 3.3589 0.0988 -0.5669 H 1 RES1 0.0000 49 H 3.3746 0.0330 1.9211 H 1 RES1 0.0000 50 H 1.2287 -0.0101 3.1766 H 1 RES1 0.0000 51 H -4.0170 1.8521 2.1587 H 1 RES1 0.0000 52 H -4.5311 0.4471 4.1605 H 1 RES1 0.0000 53 H -2.8376 -1.2743 4.8776 H 1 RES1 0.0000 54 H -0.7205 -1.4903 3.5574 H 1 RES1 0.0000 55 H 1.9315 2.4175 1.9529 H 1 RES1 0.0000 56 H 2.7234 5.6221 1.1441 H 1 RES1 0.0000 57 H 2.4521 7.9406 0.2292 H 1 RES1 0.0000 58 H -1.7988 7.3862 0.0349 H 1 RES1 0.0000 59 H -1.5459 5.0738 0.9691 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 50 1 8 4 5 ar 9 4 49 1 10 5 6 ar 11 5 48 1 12 6 47 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 51 1 19 10 11 1 20 10 52 1 21 11 12 1 22 11 53 1 23 12 54 1 24 13 14 1 25 13 21 1 26 13 26 1 27 14 15 1 28 14 19 1 29 15 16 1 30 15 20 1 31 16 17 1 32 16 42 1 33 17 18 1 34 17 43 1 35 18 19 2 36 18 44 1 37 19 45 1 38 20 21 ar 39 20 25 ar 40 21 22 ar 41 22 23 ar 42 22 38 1 43 23 24 ar 44 23 39 1 45 24 25 ar 46 24 40 1 47 25 41 1 48 26 27 1 49 27 28 1 50 27 29 2 51 28 55 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 59 1 56 31 32 ar 57 31 58 1 58 32 33 ar 59 32 35 1 60 33 34 ar 61 33 57 1 62 34 56 1 63 35 36 1 64 35 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_4_a_nitrobenzoic 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4033 C.ar 1 RES1 0.0000 3 C 1.2266 0.0000 2.0970 C.ar 1 RES1 0.0000 4 C 2.4327 -0.0176 1.3921 C.ar 1 RES1 0.0000 5 C 2.4241 -0.0327 -0.0057 C.ar 1 RES1 0.0000 6 C 1.2082 -0.0199 -0.6993 C.ar 1 RES1 0.0000 7 C -1.2762 -0.0423 2.1535 C.2 1 RES1 0.0000 8 N -1.3763 -0.9953 3.1170 N.3 1 RES1 0.0000 9 C -2.5093 -1.1008 3.8395 C.2 1 RES1 0.0000 10 C -3.5979 -0.2614 3.6345 C.2 1 RES1 0.0000 11 C -3.5115 0.7138 2.6374 C.2 1 RES1 0.0000 12 C -2.3402 0.8227 1.8886 C.2 1 RES1 0.0000 13 CU 0.0849 -2.3293 3.1943 CU 1 RES1 0.0000 14 N 1.4285 -3.5968 2.5138 N.pl3 1 RES1 0.0000 15 C 1.6793 -4.6158 3.3821 C.2 1 RES1 0.0000 16 C 2.5710 -5.6306 3.0161 C.2 1 RES1 0.0000 17 C 3.1920 -5.5862 1.7705 C.2 1 RES1 0.0000 18 C 2.9232 -4.5268 0.8977 C.2 1 RES1 0.0000 19 C 2.0298 -3.5466 1.3124 C.2 1 RES1 0.0000 20 C 0.9662 -4.5235 4.6677 C.ar 1 RES1 0.0000 21 C 0.1085 -3.4173 4.8503 C.ar 1 RES1 0.0000 22 C -0.5600 -3.2341 6.0537 C.ar 1 RES1 0.0000 23 C -0.3984 -4.1699 7.0885 C.ar 1 RES1 0.0000 24 C 0.4337 -5.2775 6.9084 C.ar 1 RES1 0.0000 25 C 1.1190 -5.4554 5.7057 C.ar 1 RES1 0.0000 26 H -1.1968 -2.3678 6.2174 H 1 RES1 0.0000 27 H -0.9200 -4.0281 8.0312 H 1 RES1 0.0000 28 H 0.5558 -6.0008 7.7090 H 1 RES1 0.0000 29 H 1.7724 -6.3150 5.5859 H 1 RES1 0.0000 30 H 2.7742 -6.4442 3.7023 H 1 RES1 0.0000 31 H 3.8839 -6.3720 1.4820 H 1 RES1 0.0000 32 H 3.3920 -4.4597 -0.0777 H 1 RES1 0.0000 33 H 1.7859 -2.6895 0.6923 H 1 RES1 0.0000 34 H 1.2335 0.0753 3.1825 H 1 RES1 0.0000 35 H 3.3735 -0.0007 1.9340 H 1 RES1 0.0000 36 H 3.3613 -0.0406 -0.5544 H 1 RES1 0.0000 37 H 1.2011 -0.0263 -1.7852 H 1 RES1 0.0000 38 H -0.9448 -0.0050 -0.5363 H 1 RES1 0.0000 39 H -2.5244 -1.8954 4.5770 H 1 RES1 0.0000 40 H -4.4923 -0.3791 4.2365 H 1 RES1 0.0000 41 H -4.3447 1.3843 2.4494 H 1 RES1 0.0000 42 H -2.2304 1.5770 1.1170 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 34 1 8 4 5 ar 9 4 35 1 10 5 6 ar 11 5 36 1 12 6 37 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 39 1 19 10 11 1 20 10 40 1 21 11 12 1 22 11 41 1 23 12 42 1 24 13 14 1 25 13 21 1 26 14 15 1 27 14 19 1 28 15 16 1 29 15 20 1 30 16 17 1 31 16 30 1 32 17 18 1 33 17 31 1 34 18 19 2 35 18 32 1 36 19 33 1 37 20 21 ar 38 20 25 ar 39 21 22 ar 40 22 23 ar 41 22 26 1 42 23 24 ar 43 23 27 1 44 24 25 ar 45 24 28 1 46 25 29 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Cu_5_a_nitrobenzoic 38 43 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4051 C.ar 1 RES1 0.0000 3 C 1.2063 0.0000 2.1255 C.ar 1 RES1 0.0000 4 C 2.4176 0.0000 1.4417 C.ar 1 RES1 0.0000 5 C 2.3934 -0.0004 0.0469 C.ar 1 RES1 0.0000 6 C 1.2084 -0.0005 -0.6890 C.ar 1 RES1 0.0000 7 C -1.2746 -0.0024 2.1284 C.3 1 RES1 0.0000 8 O -1.3415 -0.0068 3.4119 O.3 1 RES1 0.0000 9 CU -3.3289 -0.0176 3.2101 CU 1 RES1 0.0000 10 O -2.4112 -0.0032 1.5170 O.3 1 RES1 0.0000 11 N 3.6843 -0.0014 -0.6857 N.pl3 1 RES1 0.0000 12 O 4.7100 -0.0028 -0.0124 O.2 1 RES1 0.0000 13 N -4.0744 -0.0679 5.0173 N.pl3 1 RES1 0.0000 14 C -5.3843 -0.4277 5.0339 C.2 1 RES1 0.0000 15 C -6.0558 -0.6294 6.2376 C.2 1 RES1 0.0000 16 C -5.3596 -0.4373 7.4332 C.2 1 RES1 0.0000 17 C -4.0142 -0.0574 7.4000 C.2 1 RES1 0.0000 18 C -3.3964 0.1140 6.1650 C.2 1 RES1 0.0000 19 C -5.9496 -0.6100 3.6821 C.ar 1 RES1 0.0000 20 C -6.6798 -1.7498 3.3346 C.ar 1 RES1 0.0000 21 C -7.0348 -1.9648 1.9995 C.ar 1 RES1 0.0000 22 C -6.6557 -1.0583 0.9995 C.ar 1 RES1 0.0000 23 C -5.9509 0.0964 1.3361 C.ar 1 RES1 0.0000 24 C -5.5959 0.3312 2.6755 C.ar 1 RES1 0.0000 25 O 3.6322 -0.0008 -1.9116 O.2 1 RES1 0.0000 26 H -2.3502 0.3833 6.0623 H 1 RES1 0.0000 27 H -3.4483 0.0962 8.3122 H 1 RES1 0.0000 28 H -5.8637 -0.5801 8.3842 H 1 RES1 0.0000 29 H -7.1024 -0.9139 6.2299 H 1 RES1 0.0000 30 H -6.9336 -2.4816 4.0957 H 1 RES1 0.0000 31 H -7.5937 -2.8570 1.7334 H 1 RES1 0.0000 32 H -6.9301 -1.2464 -0.0336 H 1 RES1 0.0000 33 H -5.6950 0.8288 0.5771 H 1 RES1 0.0000 34 H -5.2507 1.3267 2.9664 H 1 RES1 0.0000 35 H 1.1845 -0.0009 3.2098 H 1 RES1 0.0000 36 H 3.3680 -0.0000 1.9610 H 1 RES1 0.0000 37 H 1.2501 -0.0010 -1.7713 H 1 RES1 0.0000 38 H -0.9422 -0.0004 -0.5372 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 11 1 12 6 37 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 9 1 17 9 10 1 18 9 13 1 19 9 24 1 20 11 12 1 21 11 25 1 22 13 14 1 23 13 18 1 24 14 15 1 25 14 19 1 26 15 16 1 27 15 29 1 28 16 17 1 29 16 28 1 30 17 18 2 31 17 27 1 32 18 26 1 33 19 20 ar 34 19 24 ar 35 20 21 ar 36 20 30 1 37 21 22 ar 38 21 31 1 39 22 23 ar 40 22 32 1 41 23 24 ar 42 23 33 1 43 24 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_a_nitrobenzoic 59 65 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4044 C.ar 1 RES1 0.0000 3 C 1.2066 0.0000 2.1230 C.ar 1 RES1 0.0000 4 C 2.4179 0.0004 1.4386 C.ar 1 RES1 0.0000 5 C 2.3940 0.0000 0.0438 C.ar 1 RES1 0.0000 6 C 1.2079 -0.0004 -0.6904 C.ar 1 RES1 0.0000 7 C -1.2770 0.0000 2.1302 C.3 1 RES1 0.0000 8 O -1.3291 -0.0392 3.4168 O.3 1 RES1 0.0000 9 PD -3.3926 -0.0002 3.3326 PD 1 RES1 0.0000 10 N -5.3728 0.0759 2.7662 N.pl3 1 RES1 0.0000 11 C -6.3160 -0.8061 3.1867 C.2 1 RES1 0.0000 12 C -7.6642 -0.5835 2.8813 C.2 1 RES1 0.0000 13 C -8.0358 0.5216 2.1217 C.2 1 RES1 0.0000 14 C -7.0457 1.3940 1.6661 C.2 1 RES1 0.0000 15 C -5.7270 1.1375 2.0120 C.2 1 RES1 0.0000 16 C -5.8982 -2.0046 3.9434 C.ar 1 RES1 0.0000 17 C -6.5687 -2.3540 5.1237 C.ar 1 RES1 0.0000 18 C -6.1765 -3.4818 5.8460 C.ar 1 RES1 0.0000 19 C -5.1236 -4.2780 5.3856 C.ar 1 RES1 0.0000 20 C -4.4642 -3.9455 4.1976 C.ar 1 RES1 0.0000 21 C -4.8481 -2.8139 3.4778 C.ar 1 RES1 0.0000 22 N 3.6831 -0.0000 -0.6888 N.pl3 1 RES1 0.0000 23 O 4.7107 -0.0016 -0.0174 O.2 1 RES1 0.0000 24 N -3.9203 -0.1183 5.3215 N.pl3 1 RES1 0.0000 25 C -4.7519 0.7603 5.9385 C.2 1 RES1 0.0000 26 C -5.1824 0.5113 7.2475 C.2 1 RES1 0.0000 27 C -4.7354 -0.6174 7.9276 C.2 1 RES1 0.0000 28 C -3.8496 -1.4866 7.2884 C.2 1 RES1 0.0000 29 C -3.4684 -1.2030 5.9850 C.2 1 RES1 0.0000 30 C -5.1714 1.9829 5.2225 C.ar 1 RES1 0.0000 31 C -4.2229 2.7954 4.5785 C.ar 1 RES1 0.0000 32 C -4.6291 3.9496 3.9088 C.ar 1 RES1 0.0000 33 C -5.9825 4.3019 3.8761 C.ar 1 RES1 0.0000 34 C -6.9277 3.5025 4.5254 C.ar 1 RES1 0.0000 35 C -6.5236 2.3517 5.2037 C.ar 1 RES1 0.0000 36 O -2.4083 0.0702 1.5179 O.3 1 RES1 0.0000 37 O 3.6320 0.0016 -1.9153 O.2 1 RES1 0.0000 38 H -2.8099 -1.8578 5.4277 H 1 RES1 0.0000 39 H -3.4659 -2.3747 7.7774 H 1 RES1 0.0000 40 H -5.0606 -0.8082 8.9459 H 1 RES1 0.0000 41 H -5.8376 1.2329 7.7226 H 1 RES1 0.0000 42 H -7.2575 1.7232 5.7007 H 1 RES1 0.0000 43 H -7.9786 3.7763 4.5071 H 1 RES1 0.0000 44 H -6.2969 5.2033 3.3580 H 1 RES1 0.0000 45 H -3.8884 4.5816 3.4272 H 1 RES1 0.0000 46 H -3.1697 2.5330 4.6261 H 1 RES1 0.0000 47 H -4.3539 -2.5675 2.5422 H 1 RES1 0.0000 48 H -3.6626 -4.5755 3.8230 H 1 RES1 0.0000 49 H -4.8266 -5.1618 5.9427 H 1 RES1 0.0000 50 H -6.6945 -3.7405 6.7649 H 1 RES1 0.0000 51 H -7.3801 -1.7278 5.4846 H 1 RES1 0.0000 52 H -4.9206 1.7966 1.7151 H 1 RES1 0.0000 53 H -7.2820 2.2642 1.0646 H 1 RES1 0.0000 54 H -9.0797 0.6916 1.8758 H 1 RES1 0.0000 55 H -8.3975 -1.3075 3.2189 H 1 RES1 0.0000 56 H 1.1847 0.0012 3.2074 H 1 RES1 0.0000 57 H 3.3683 0.0014 1.9578 H 1 RES1 0.0000 58 H 1.2481 -0.0014 -1.7727 H 1 RES1 0.0000 59 H -0.9429 -0.0012 -0.5361 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 22 1 12 6 58 1 13 7 8 1 14 7 9 1 15 7 36 1 16 8 9 1 17 9 10 1 18 9 24 1 19 9 36 1 20 10 11 1 21 10 15 1 22 11 12 1 23 11 16 1 24 12 13 1 25 12 55 1 26 13 14 1 27 13 54 1 28 14 15 2 29 14 53 1 30 15 52 1 31 16 17 ar 32 16 21 ar 33 17 18 ar 34 17 51 1 35 18 19 ar 36 18 50 1 37 19 20 ar 38 19 49 1 39 20 21 ar 40 20 48 1 41 21 47 1 42 22 23 1 43 22 37 1 44 24 25 1 45 24 29 1 46 25 26 1 47 25 30 1 48 26 27 1 49 26 41 1 50 27 28 1 51 27 40 1 52 28 29 2 53 28 39 1 54 29 38 1 55 30 31 ar 56 30 35 ar 57 31 32 ar 58 31 46 1 59 32 33 ar 60 32 45 1 61 33 34 ar 62 33 44 1 63 34 35 ar 64 34 43 1 65 35 42 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_1_b_nitrobenzoic 59 65 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4035 C.ar 1 RES1 0.0000 3 C 1.2150 0.0000 2.1002 C.ar 1 RES1 0.0000 4 C 2.4230 -0.0795 1.4102 C.ar 1 RES1 0.0000 5 C 2.3929 -0.1269 0.0163 C.ar 1 RES1 0.0000 6 C 1.1999 -0.0604 -0.7056 C.ar 1 RES1 0.0000 7 C -1.2751 -0.0377 2.2016 C.2 1 RES1 0.0000 8 O -1.3500 0.4772 3.3015 O.2 1 RES1 0.0000 9 N 3.6659 -0.2575 -0.7247 N.pl3 1 RES1 0.0000 10 O 4.6975 -0.3393 -0.0635 O.2 1 RES1 0.0000 11 O -2.3223 -0.6457 1.6464 O.3 1 RES1 0.0000 12 PD -2.2280 -2.2827 0.4649 PD 1 RES1 0.0000 13 C -2.2283 -3.8728 -1.2857 C.ar 1 RES1 0.0000 14 C -3.6381 -3.8150 -1.0684 C.ar 1 RES1 0.0000 15 C -4.3055 -4.9166 -0.5152 C.ar 1 RES1 0.0000 16 C -3.5871 -6.0610 -0.1817 C.ar 1 RES1 0.0000 17 C -2.1979 -6.1276 -0.3851 C.ar 1 RES1 0.0000 18 C -1.5250 -5.0516 -0.9455 C.ar 1 RES1 0.0000 19 C -4.3403 -2.5308 -1.3194 C.2 1 RES1 0.0000 20 N -3.7175 -1.5032 -0.6964 N.3 1 RES1 0.0000 21 C -4.2181 -0.2601 -0.7275 C.2 1 RES1 0.0000 22 C -5.3856 0.0097 -1.4398 C.2 1 RES1 0.0000 23 C -6.0414 -1.0377 -2.0931 C.2 1 RES1 0.0000 24 C -5.5213 -2.3345 -2.0255 C.2 1 RES1 0.0000 25 N -0.8307 -3.2525 1.6515 N.pl3 1 RES1 0.0000 26 C -1.2176 -4.1169 2.6289 C.2 1 RES1 0.0000 27 C -0.2505 -4.8331 3.3472 C.2 1 RES1 0.0000 28 C 1.1018 -4.6708 3.0628 C.2 1 RES1 0.0000 29 C 1.4771 -3.7868 2.0497 C.2 1 RES1 0.0000 30 C 0.4819 -3.0975 1.3712 C.2 1 RES1 0.0000 31 C -2.6585 -4.3316 2.8968 C.ar 1 RES1 0.0000 32 C -3.5509 -3.2602 3.0778 C.ar 1 RES1 0.0000 33 C -4.9036 -3.5152 3.3130 C.ar 1 RES1 0.0000 34 C -5.3755 -4.8296 3.3816 C.ar 1 RES1 0.0000 35 C -4.4858 -5.8978 3.2323 C.ar 1 RES1 0.0000 36 C -3.1339 -5.6499 2.9954 C.ar 1 RES1 0.0000 37 O 3.6032 -0.2917 -1.9517 O.2 1 RES1 0.0000 38 H -3.6779 0.4819 -0.1498 H 1 RES1 0.0000 39 H -5.7741 1.0219 -1.4693 H 1 RES1 0.0000 40 H -6.9557 -0.8476 -2.6470 H 1 RES1 0.0000 41 H -6.0104 -3.1723 -2.5110 H 1 RES1 0.0000 42 H -5.3703 -4.8548 -0.3151 H 1 RES1 0.0000 43 H -4.1064 -6.9054 0.2591 H 1 RES1 0.0000 44 H -1.6564 -7.0300 -0.1189 H 1 RES1 0.0000 45 H -0.4589 -5.1082 -1.1425 H 1 RES1 0.0000 46 H -1.7510 -3.1352 -1.9293 H 1 RES1 0.0000 47 H -3.1886 -2.2375 3.0686 H 1 RES1 0.0000 48 H -5.5826 -2.6817 3.4683 H 1 RES1 0.0000 49 H -6.4274 -5.0213 3.5738 H 1 RES1 0.0000 50 H -4.8430 -6.9213 3.3047 H 1 RES1 0.0000 51 H -2.4425 -6.4782 2.8670 H 1 RES1 0.0000 52 H 0.7188 -2.4021 0.5765 H 1 RES1 0.0000 53 H 2.5161 -3.6203 1.7876 H 1 RES1 0.0000 54 H 1.8507 -5.2196 3.6261 H 1 RES1 0.0000 55 H -0.5832 -5.4973 4.1368 H 1 RES1 0.0000 56 H 1.1938 0.0426 3.1842 H 1 RES1 0.0000 57 H 3.3757 -0.1083 1.9256 H 1 RES1 0.0000 58 H 1.2306 -0.0608 -1.7886 H 1 RES1 0.0000 59 H -0.9416 0.0418 -0.5379 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 9 1 12 6 58 1 13 7 8 2 14 7 11 1 15 9 10 1 16 9 37 1 17 11 12 1 18 12 13 1 19 12 14 1 20 12 20 1 21 12 25 1 22 13 14 ar 23 13 18 ar 24 13 46 1 25 14 15 ar 26 14 19 1 27 15 16 ar 28 15 42 1 29 16 17 ar 30 16 43 1 31 17 18 ar 32 17 44 1 33 18 45 1 34 19 20 1 35 19 24 1 36 20 21 1 37 21 22 2 38 21 38 1 39 22 23 1 40 22 39 1 41 23 24 1 42 23 40 1 43 24 41 1 44 25 26 1 45 25 30 1 46 26 27 1 47 26 31 1 48 27 28 1 49 27 55 1 50 28 29 1 51 28 54 1 52 29 30 2 53 29 53 1 54 30 52 1 55 31 32 ar 56 31 36 ar 57 32 33 ar 58 32 47 1 59 33 34 ar 60 33 48 1 61 34 35 ar 62 34 49 1 63 35 36 ar 64 35 50 1 65 36 51 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_2_a_nitrobenzoic 59 64 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.2 1 RES1 0.0000 2 C 0.0000 0.0000 1.3921 C.2 1 RES1 0.0000 3 N 1.1600 0.0000 2.0928 N.3 1 RES1 0.0000 4 C 2.3452 -0.0141 1.4627 C.2 1 RES1 0.0000 5 C 2.4134 -0.0369 0.0723 C.2 1 RES1 0.0000 6 C 1.2269 -0.0228 -0.6664 C.2 1 RES1 0.0000 7 C -1.1864 0.0478 2.2704 C.ar 1 RES1 0.0000 8 C -1.1813 -0.7564 3.4508 C.ar 1 RES1 0.0000 9 C -2.2313 -0.6234 4.3830 C.ar 1 RES1 0.0000 10 C -3.2539 0.2901 4.1561 C.ar 1 RES1 0.0000 11 C -3.2601 1.0568 2.9826 C.ar 1 RES1 0.0000 12 C -2.2310 0.9454 2.0466 C.ar 1 RES1 0.0000 13 PD 0.8313 0.3036 4.0894 PD 1 RES1 0.0000 14 O 2.7801 0.7410 4.4119 O.3 1 RES1 0.0000 15 C 3.1347 1.9559 4.0325 C.2 1 RES1 0.0000 16 O 2.3713 2.7728 3.5193 O.2 1 RES1 0.0000 17 N 0.5433 0.5998 6.1165 N.pl3 1 RES1 0.0000 18 C 1.3593 -0.1524 6.8909 C.2 1 RES1 0.0000 19 C 1.3145 -0.1237 8.2763 C.2 1 RES1 0.0000 20 C 0.4013 0.7356 8.8913 C.2 1 RES1 0.0000 21 C -0.4153 1.5287 8.0948 C.2 1 RES1 0.0000 22 C -0.3391 1.4581 6.6938 C.2 1 RES1 0.0000 23 C -1.2057 2.3265 5.8675 C.ar 1 RES1 0.0000 24 C -0.7233 2.9855 4.7240 C.ar 1 RES1 0.0000 25 C -1.5659 3.8344 4.0027 C.ar 1 RES1 0.0000 26 C -2.8820 4.0526 4.4192 C.ar 1 RES1 0.0000 27 C -3.3610 3.4154 5.5681 C.ar 1 RES1 0.0000 28 C -2.5290 2.5588 6.2856 C.ar 1 RES1 0.0000 29 C 4.5873 2.2629 4.2597 C.ar 1 RES1 0.0000 30 C 5.4765 1.3054 4.7722 C.ar 1 RES1 0.0000 31 C 6.8185 1.6258 4.9606 C.ar 1 RES1 0.0000 32 C 7.2500 2.9105 4.6322 C.ar 1 RES1 0.0000 33 C 6.3871 3.8805 4.1228 C.ar 1 RES1 0.0000 34 C 5.0485 3.5479 3.9359 C.ar 1 RES1 0.0000 35 N 8.6747 3.2553 4.8309 N.pl3 1 RES1 0.0000 36 O 9.0280 4.3927 4.5306 O.2 1 RES1 0.0000 37 O 9.4101 2.3805 5.2827 O.2 1 RES1 0.0000 38 H 3.2201 0.0021 2.1015 H 1 RES1 0.0000 39 H 3.3813 -0.0588 -0.4161 H 1 RES1 0.0000 40 H 1.2575 -0.0329 -1.7516 H 1 RES1 0.0000 41 H -0.9415 0.0051 -0.5388 H 1 RES1 0.0000 42 H -2.2164 1.5808 1.1665 H 1 RES1 0.0000 43 H -4.0624 1.7664 2.8119 H 1 RES1 0.0000 44 H -4.0543 0.4049 4.8779 H 1 RES1 0.0000 45 H -2.2396 -1.2553 5.2660 H 1 RES1 0.0000 46 H -0.5523 -1.6476 3.4902 H 1 RES1 0.0000 47 H 2.0655 -0.7794 6.3597 H 1 RES1 0.0000 48 H 1.9872 -0.7519 8.8495 H 1 RES1 0.0000 49 H 0.3418 0.8011 9.9735 H 1 RES1 0.0000 50 H -1.1015 2.2406 8.5384 H 1 RES1 0.0000 51 H -2.9094 2.0520 7.1681 H 1 RES1 0.0000 52 H -4.3797 3.5855 5.9047 H 1 RES1 0.0000 53 H -3.5255 4.7286 3.8629 H 1 RES1 0.0000 54 H -1.1760 4.3488 3.1290 H 1 RES1 0.0000 55 H 0.3152 2.8906 4.4194 H 1 RES1 0.0000 56 H 4.3451 4.2724 3.5405 H 1 RES1 0.0000 57 H 6.7701 4.8651 3.8836 H 1 RES1 0.0000 58 H 7.5281 0.9076 5.3526 H 1 RES1 0.0000 59 H 5.1135 0.3143 5.0194 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 41 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 13 1 8 4 5 2 9 4 38 1 10 5 6 1 11 5 39 1 12 6 40 1 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 13 1 17 8 46 1 18 9 10 ar 19 9 45 1 20 10 11 ar 21 10 44 1 22 11 12 ar 23 11 43 1 24 12 42 1 25 13 14 1 26 13 17 1 27 14 15 1 28 15 16 2 29 15 29 1 30 17 18 1 31 17 22 1 32 18 19 2 33 18 47 1 34 19 20 1 35 19 48 1 36 20 21 1 37 20 49 1 38 21 22 1 39 21 50 1 40 22 23 1 41 23 24 ar 42 23 28 ar 43 24 25 ar 44 24 55 1 45 25 26 ar 46 25 54 1 47 26 27 ar 48 26 53 1 49 27 28 ar 50 27 52 1 51 28 51 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 59 1 56 31 32 ar 57 31 58 1 58 32 33 ar 59 32 35 1 60 33 34 ar 61 33 57 1 62 34 56 1 63 35 36 1 64 35 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_TS_2a3a_nitrobenzoic 59 65 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4041 C.ar 1 RES1 0.0000 3 C 1.2113 0.0000 2.1134 C.ar 1 RES1 0.0000 4 C 2.4213 -0.0013 1.4251 C.ar 1 RES1 0.0000 5 C 2.3949 -0.0021 0.0311 C.ar 1 RES1 0.0000 6 C 1.2048 -0.0010 -0.6962 C.ar 1 RES1 0.0000 7 C -1.2855 0.0032 2.1549 C.2 1 RES1 0.0000 8 O -1.2671 -0.0213 3.4221 O.2 1 RES1 0.0000 9 N 3.6791 -0.0042 -0.7065 N.pl3 1 RES1 0.0000 10 O 4.7110 0.0016 -0.0411 O.2 1 RES1 0.0000 11 O -2.3720 0.0416 1.4629 O.3 1 RES1 0.0000 12 PD -4.0432 -0.2717 2.6061 PD 1 RES1 0.0000 13 N -5.4466 -0.7253 4.0405 N.3 1 RES1 0.0000 14 C -5.3891 0.0482 5.1640 C.2 1 RES1 0.0000 15 C -6.1800 -0.2670 6.2739 C.2 1 RES1 0.0000 16 C -7.0419 -1.3586 6.2216 C.2 1 RES1 0.0000 17 C -7.1082 -2.1213 5.0522 C.2 1 RES1 0.0000 18 C -6.2902 -1.7727 3.9842 C.2 1 RES1 0.0000 19 C -4.5162 1.2231 5.0561 C.ar 1 RES1 0.0000 20 C -3.5524 1.2436 4.0033 C.ar 1 RES1 0.0000 21 C -2.9167 2.4639 3.7044 C.ar 1 RES1 0.0000 22 C -3.1498 3.6063 4.4715 C.ar 1 RES1 0.0000 23 C -4.0430 3.5495 5.5447 C.ar 1 RES1 0.0000 24 C -4.7367 2.3688 5.8255 C.ar 1 RES1 0.0000 25 N -4.6159 -1.7391 1.1905 N.3 1 RES1 0.0000 26 C -5.0829 -1.3746 -0.0307 C.2 1 RES1 0.0000 27 C -5.1841 -2.3249 -1.0566 C.2 1 RES1 0.0000 28 C -4.8128 -3.6450 -0.8232 C.2 1 RES1 0.0000 29 C -4.3478 -4.0068 0.4448 C.2 1 RES1 0.0000 30 C -4.2617 -3.0220 1.4194 C.2 1 RES1 0.0000 31 C -5.4720 0.0340 -0.2479 C.ar 1 RES1 0.0000 32 C -5.0471 0.7029 -1.4054 C.ar 1 RES1 0.0000 33 C -5.3937 2.0387 -1.6109 C.ar 1 RES1 0.0000 34 C -6.1786 2.7123 -0.6701 C.ar 1 RES1 0.0000 35 C -6.6235 2.0455 0.4756 C.ar 1 RES1 0.0000 36 C -6.2729 0.7123 0.6878 C.ar 1 RES1 0.0000 37 O 3.6239 -0.0121 -1.9336 O.2 1 RES1 0.0000 38 H -2.5585 0.3796 3.8351 H 1 RES1 0.0000 39 H -2.1918 2.4925 2.8973 H 1 RES1 0.0000 40 H -2.6316 4.5320 4.2404 H 1 RES1 0.0000 41 H -4.2228 4.4329 6.1501 H 1 RES1 0.0000 42 H -5.4858 2.3640 6.6114 H 1 RES1 0.0000 43 H -6.1090 0.3425 7.1675 H 1 RES1 0.0000 44 H -7.6552 -1.6120 7.0808 H 1 RES1 0.0000 45 H -7.7709 -2.9754 4.9668 H 1 RES1 0.0000 46 H -6.2883 -2.3307 3.0557 H 1 RES1 0.0000 47 H -3.8836 -3.2354 2.4140 H 1 RES1 0.0000 48 H -4.0476 -5.0233 0.6744 H 1 RES1 0.0000 49 H -4.8922 -4.3848 -1.6141 H 1 RES1 0.0000 50 H -5.5734 -2.0116 -2.0189 H 1 RES1 0.0000 51 H -7.2530 2.5590 1.1966 H 1 RES1 0.0000 52 H -6.4511 3.7507 -0.8345 H 1 RES1 0.0000 53 H -5.0499 2.5537 -2.5030 H 1 RES1 0.0000 54 H -4.4244 0.1820 -2.1272 H 1 RES1 0.0000 55 H -6.6415 0.1858 1.5632 H 1 RES1 0.0000 56 H 1.1924 0.0007 3.1973 H 1 RES1 0.0000 57 H 3.3725 -0.0018 1.9430 H 1 RES1 0.0000 58 H 1.2401 -0.0003 -1.7786 H 1 RES1 0.0000 59 H -0.9440 0.0043 -0.5329 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 9 1 12 6 58 1 13 7 8 2 14 7 11 1 15 9 10 1 16 9 37 1 17 11 12 1 18 12 13 1 19 12 20 1 20 12 25 1 21 12 38 1 22 13 14 1 23 13 18 1 24 14 15 1 25 14 19 1 26 15 16 1 27 15 43 1 28 16 17 1 29 16 44 1 30 17 18 2 31 17 45 1 32 18 46 1 33 19 20 ar 34 19 24 ar 35 20 21 ar 36 20 38 1 37 21 22 ar 38 21 39 1 39 22 23 ar 40 22 40 1 41 23 24 ar 42 23 41 1 43 24 42 1 44 25 26 1 45 25 30 1 46 26 27 1 47 26 31 1 48 27 28 1 49 27 50 1 50 28 29 1 51 28 49 1 52 29 30 2 53 29 48 1 54 30 47 1 55 31 32 ar 56 31 36 ar 57 32 33 ar 58 32 54 1 59 33 34 ar 60 33 53 1 61 34 35 ar 62 34 52 1 63 35 36 ar 64 35 51 1 65 36 55 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_a_nitrobenzoic 59 64 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4056 C.ar 1 RES1 0.0000 3 C 1.2113 0.0000 2.1195 C.ar 1 RES1 0.0000 4 C 2.4201 0.0011 1.4299 C.ar 1 RES1 0.0000 5 C 2.3929 0.0015 0.0360 C.ar 1 RES1 0.0000 6 C 1.2046 0.0006 -0.6944 C.ar 1 RES1 0.0000 7 C -1.2964 0.0007 2.1059 C.2 1 RES1 0.0000 8 O -1.2221 0.0301 3.4379 O.3 1 RES1 0.0000 9 N 3.6807 0.0036 -0.7015 N.pl3 1 RES1 0.0000 10 O 4.7090 0.0092 -0.0323 O.2 1 RES1 0.0000 11 O -2.3856 -0.0256 1.5112 O.3 1 RES1 0.0000 12 PD -4.2904 0.2253 2.6749 PD 1 RES1 0.0000 13 N -4.5316 -1.7769 3.0699 N.pl3 1 RES1 0.0000 14 C -5.5965 -2.0769 3.8711 C.2 1 RES1 0.0000 15 C -5.8751 -3.4126 4.1816 C.2 1 RES1 0.0000 16 C -5.0718 -4.4247 3.6653 C.2 1 RES1 0.0000 17 C -3.9968 -4.0962 2.8328 C.2 1 RES1 0.0000 18 C -3.7629 -2.7549 2.5573 C.2 1 RES1 0.0000 19 C -6.3558 -0.9084 4.3096 C.ar 1 RES1 0.0000 20 C -5.8991 0.3472 3.8342 C.ar 1 RES1 0.0000 21 C -6.5802 1.5069 4.2024 C.ar 1 RES1 0.0000 22 C -7.7046 1.4241 5.0354 C.ar 1 RES1 0.0000 23 C -8.1558 0.1871 5.5031 C.ar 1 RES1 0.0000 24 C -7.4830 -0.9782 5.1408 C.ar 1 RES1 0.0000 25 N -4.1915 2.2954 2.3731 N.3 1 RES1 0.0000 26 C -5.0381 2.9121 1.5065 C.2 1 RES1 0.0000 27 C -5.0949 4.3110 1.4498 C.2 1 RES1 0.0000 28 C -4.2671 5.0768 2.2650 C.2 1 RES1 0.0000 29 C -3.3760 4.4285 3.1244 C.2 1 RES1 0.0000 30 C -3.3740 3.0406 3.1477 C.2 1 RES1 0.0000 31 C -5.8991 2.0768 0.6449 C.ar 1 RES1 0.0000 32 C -7.2732 2.3431 0.5661 C.ar 1 RES1 0.0000 33 C -8.0978 1.5416 -0.2244 C.ar 1 RES1 0.0000 34 C -7.5529 0.4807 -0.9538 C.ar 1 RES1 0.0000 35 C -6.1793 0.2248 -0.8971 C.ar 1 RES1 0.0000 36 C -5.3526 1.0171 -0.1006 C.ar 1 RES1 0.0000 37 O 3.6232 -0.0002 -1.9272 O.2 1 RES1 0.0000 38 H -2.7201 2.4885 3.8135 H 1 RES1 0.0000 39 H -2.7036 4.9804 3.7720 H 1 RES1 0.0000 40 H -4.3054 6.1612 2.2228 H 1 RES1 0.0000 41 H -5.7781 4.7742 0.7466 H 1 RES1 0.0000 42 H -7.6959 3.1580 1.1472 H 1 RES1 0.0000 43 H -9.1638 1.7437 -0.2693 H 1 RES1 0.0000 44 H -8.1957 -0.1387 -1.5725 H 1 RES1 0.0000 45 H -5.7505 -0.5837 -1.4824 H 1 RES1 0.0000 46 H -4.2813 0.8380 -0.0764 H 1 RES1 0.0000 47 H -2.9572 -2.4278 1.9094 H 1 RES1 0.0000 48 H -3.3549 -4.8576 2.4039 H 1 RES1 0.0000 49 H -5.2845 -5.4624 3.9038 H 1 RES1 0.0000 50 H -6.7200 -3.6485 4.8182 H 1 RES1 0.0000 51 H -7.8363 -1.9391 5.5042 H 1 RES1 0.0000 52 H -9.0274 0.1315 6.1479 H 1 RES1 0.0000 53 H -8.2274 2.3337 5.3189 H 1 RES1 0.0000 54 H -6.2513 2.4787 3.8518 H 1 RES1 0.0000 55 H -2.1386 -0.0043 3.7996 H 1 RES1 0.0000 56 H 1.2041 -0.0017 3.2034 H 1 RES1 0.0000 57 H 3.3714 0.0012 1.9476 H 1 RES1 0.0000 58 H 1.2409 0.0011 -1.7768 H 1 RES1 0.0000 59 H -0.9438 0.0007 -0.5339 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 59 1 4 2 3 ar 5 2 7 2 6 3 4 ar 7 3 56 1 8 4 5 ar 9 4 57 1 10 5 6 ar 11 5 9 1 12 6 58 1 13 7 8 1 14 7 11 1 15 8 55 1 16 9 10 1 17 9 37 1 18 11 12 1 19 12 13 1 20 12 20 1 21 12 25 1 22 13 14 1 23 13 18 1 24 14 15 1 25 14 19 1 26 15 16 1 27 15 50 1 28 16 17 1 29 16 49 1 30 17 18 2 31 17 48 1 32 18 47 1 33 19 20 ar 34 19 24 ar 35 20 21 ar 36 21 22 ar 37 21 54 1 38 22 23 ar 39 22 53 1 40 23 24 ar 41 23 52 1 42 24 51 1 43 25 26 1 44 25 30 1 45 26 27 1 46 26 31 1 47 27 28 1 48 27 41 1 49 28 29 1 50 28 40 1 51 29 30 2 52 29 39 1 53 30 38 1 54 31 32 ar 55 31 36 ar 56 32 33 ar 57 32 42 1 58 33 34 ar 59 33 43 1 60 34 35 ar 61 34 44 1 62 35 36 ar 63 35 45 1 64 36 46 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_3_b_nitrobenzoic 59 64 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4051 C.ar 1 RES1 0.0000 3 C 1.2223 0.0000 2.0938 C.ar 1 RES1 0.0000 4 C 2.4265 0.0266 1.3897 C.ar 1 RES1 0.0000 5 C 2.4202 0.0363 -0.0080 C.ar 1 RES1 0.0000 6 C 1.2058 0.0157 -0.7007 C.ar 1 RES1 0.0000 7 C -1.2614 -0.0079 2.1746 C.2 1 RES1 0.0000 8 N -2.2418 0.8779 1.8514 N.3 1 RES1 0.0000 9 C -3.3867 0.8899 2.5701 C.2 1 RES1 0.0000 10 C -3.6135 0.0354 3.6401 C.2 1 RES1 0.0000 11 C -2.6111 -0.8724 3.9903 C.2 1 RES1 0.0000 12 C -1.4345 -0.8926 3.2487 C.2 1 RES1 0.0000 13 PD -1.9212 2.4185 0.4572 PD 1 RES1 0.0000 14 C -0.9816 3.5543 1.7831 C.ar 1 RES1 0.0000 15 C -0.5494 4.8016 1.2627 C.ar 1 RES1 0.0000 16 C 0.1346 5.7081 2.0855 C.ar 1 RES1 0.0000 17 C 0.3909 5.3878 3.4171 C.ar 1 RES1 0.0000 18 C -0.0363 4.1603 3.9297 C.ar 1 RES1 0.0000 19 C -0.7198 3.2446 3.1178 C.ar 1 RES1 0.0000 20 C -0.8578 5.0554 -0.1426 C.2 1 RES1 0.0000 21 N -1.5343 4.0379 -0.7522 N.pl3 1 RES1 0.0000 22 C -1.8728 4.1237 -2.0509 C.2 1 RES1 0.0000 23 C -1.5662 5.2391 -2.8209 C.2 1 RES1 0.0000 24 C -0.8803 6.2960 -2.2137 C.2 1 RES1 0.0000 25 C -0.5238 6.2023 -0.8720 C.2 1 RES1 0.0000 26 O -2.9591 1.2328 -1.2002 O.3 1 RES1 0.0000 27 C -4.0997 0.7630 -1.1159 C.2 1 RES1 0.0000 28 O -4.4653 -0.3020 -1.8218 O.3 1 RES1 0.0000 29 C -5.1538 1.2991 -0.2287 C.ar 1 RES1 0.0000 30 C -5.1351 2.6649 0.1006 C.ar 1 RES1 0.0000 31 C -6.0511 3.1696 1.0187 C.ar 1 RES1 0.0000 32 C -6.9640 2.2891 1.5998 C.ar 1 RES1 0.0000 33 C -7.0178 0.9359 1.2695 C.ar 1 RES1 0.0000 34 C -6.1105 0.4415 0.3348 C.ar 1 RES1 0.0000 35 N -7.9132 2.8141 2.6125 N.pl3 1 RES1 0.0000 36 O -8.6830 2.0092 3.1272 O.2 1 RES1 0.0000 37 O -7.8519 4.0126 2.8672 O.2 1 RES1 0.0000 38 H -4.1168 1.6334 2.2773 H 1 RES1 0.0000 39 H -4.5481 0.0941 4.1874 H 1 RES1 0.0000 40 H -2.7473 -1.5555 4.8235 H 1 RES1 0.0000 41 H -0.6392 -1.5941 3.4751 H 1 RES1 0.0000 42 H 1.2253 0.0087 3.1801 H 1 RES1 0.0000 43 H 3.3675 0.0424 1.9315 H 1 RES1 0.0000 44 H 3.3581 0.0525 -0.5554 H 1 RES1 0.0000 45 H 1.1981 0.0034 -1.7870 H 1 RES1 0.0000 46 H -0.9411 -0.0351 -0.5391 H 1 RES1 0.0000 47 H -2.3950 3.2643 -2.4570 H 1 RES1 0.0000 48 H -1.8561 5.2735 -3.8653 H 1 RES1 0.0000 49 H -0.6237 7.1839 -2.7837 H 1 RES1 0.0000 50 H 0.0126 7.0086 -0.3854 H 1 RES1 0.0000 51 H 0.4673 6.6630 1.6884 H 1 RES1 0.0000 52 H 0.9197 6.0918 4.0521 H 1 RES1 0.0000 53 H 0.1606 3.9089 4.9685 H 1 RES1 0.0000 54 H -1.0378 2.2989 3.5417 H 1 RES1 0.0000 55 H -3.6980 -0.6138 -2.3414 H 1 RES1 0.0000 56 H -6.1256 -0.6076 0.0612 H 1 RES1 0.0000 57 H -7.7552 0.2979 1.7413 H 1 RES1 0.0000 58 H -6.0640 4.2171 1.2942 H 1 RES1 0.0000 59 H -4.4055 3.3249 -0.3553 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 46 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 42 1 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 44 1 12 6 45 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 38 1 19 10 11 1 20 10 39 1 21 11 12 1 22 11 40 1 23 12 41 1 24 13 14 1 25 13 21 1 26 13 26 1 27 14 15 ar 28 14 19 ar 29 15 16 ar 30 15 20 1 31 16 17 ar 32 16 51 1 33 17 18 ar 34 17 52 1 35 18 19 ar 36 18 53 1 37 19 54 1 38 20 21 1 39 20 25 1 40 21 22 1 41 22 23 2 42 22 47 1 43 23 24 1 44 23 48 1 45 24 25 1 46 24 49 1 47 25 50 1 48 26 27 1 49 27 28 1 50 27 29 2 51 28 55 1 52 29 30 ar 53 29 34 ar 54 30 31 ar 55 30 59 1 56 31 32 ar 57 31 58 1 58 32 33 ar 59 32 35 1 60 33 34 ar 61 33 57 1 62 34 56 1 63 35 36 1 64 35 37 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_4_a_nitrobenzoic 42 46 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4014 C.ar 1 RES1 0.0000 3 C 1.2300 0.0000 2.1030 C.ar 1 RES1 0.0000 4 C 2.4288 0.0830 1.4007 C.ar 1 RES1 0.0000 5 C 2.4126 0.0933 -0.0028 C.ar 1 RES1 0.0000 6 C 1.2050 0.0326 -0.7006 C.ar 1 RES1 0.0000 7 C -1.2056 0.0897 2.2195 C.2 1 RES1 0.0000 8 N -0.9520 0.2012 3.5565 N.3 1 RES1 0.0000 9 C -1.9662 0.3522 4.4267 C.2 1 RES1 0.0000 10 C -3.2938 0.3885 4.0169 C.2 1 RES1 0.0000 11 C -3.5726 0.2586 2.6534 C.2 1 RES1 0.0000 12 C -2.5228 0.1112 1.7516 C.2 1 RES1 0.0000 13 PD 1.0294 -0.0270 4.0833 PD 1 RES1 0.0000 14 N 3.0090 -0.4269 4.6366 N.pl3 1 RES1 0.0000 15 C 3.3624 0.1848 5.7966 C.2 1 RES1 0.0000 16 C 4.6734 0.1430 6.2701 C.2 1 RES1 0.0000 17 C 5.6244 -0.5947 5.5651 C.2 1 RES1 0.0000 18 C 5.2342 -1.2825 4.4135 C.2 1 RES1 0.0000 19 C 3.9179 -1.1705 3.9773 C.2 1 RES1 0.0000 20 C 2.2473 0.8365 6.5189 C.ar 1 RES1 0.0000 21 C 2.3168 2.1719 6.9358 C.ar 1 RES1 0.0000 22 C 1.2209 2.7608 7.5678 C.ar 1 RES1 0.0000 23 C 0.0531 2.0230 7.7994 C.ar 1 RES1 0.0000 24 C -0.0150 0.6850 7.4085 C.ar 1 RES1 0.0000 25 C 1.0737 0.0860 6.7610 C.ar 1 RES1 0.0000 26 H 3.3779 0.1634 1.9169 H 1 RES1 0.0000 27 H 3.3521 0.1566 -0.5448 H 1 RES1 0.0000 28 H 1.2006 0.0344 -1.7861 H 1 RES1 0.0000 29 H -0.9400 -0.0068 -0.5442 H 1 RES1 0.0000 30 H -2.7150 0.0154 0.6892 H 1 RES1 0.0000 31 H -4.5981 0.2761 2.2971 H 1 RES1 0.0000 32 H -4.0828 0.5142 4.7501 H 1 RES1 0.0000 33 H -1.6821 0.4497 5.4674 H 1 RES1 0.0000 34 H 1.0650 -0.9859 6.5629 H 1 RES1 0.0000 35 H -0.8981 0.0928 7.6325 H 1 RES1 0.0000 36 H -0.7898 2.4873 8.3023 H 1 RES1 0.0000 37 H 1.2755 3.7994 7.8801 H 1 RES1 0.0000 38 H 3.2169 2.7484 6.7430 H 1 RES1 0.0000 39 H 3.5652 -1.6636 3.0801 H 1 RES1 0.0000 40 H 5.9340 -1.8950 3.8555 H 1 RES1 0.0000 41 H 6.6485 -0.6518 5.9214 H 1 RES1 0.0000 42 H 4.9215 0.6568 7.1926 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 29 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 12 1 15 8 9 1 16 8 13 1 17 9 10 2 18 9 33 1 19 10 11 1 20 10 32 1 21 11 12 1 22 11 31 1 23 12 30 1 24 13 14 1 25 14 15 1 26 14 19 1 27 15 16 1 28 15 20 1 29 16 17 1 30 16 42 1 31 17 18 1 32 17 41 1 33 18 19 2 34 18 40 1 35 19 39 1 36 20 21 ar 37 20 25 ar 38 21 22 ar 39 21 38 1 40 22 23 ar 41 22 37 1 42 23 24 ar 43 23 36 1 44 24 25 ar 45 24 35 1 46 25 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Pd_5_a_nitrobenzoic 38 43 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4050 C.ar 1 RES1 0.0000 3 C 1.2059 0.0000 2.1263 C.ar 1 RES1 0.0000 4 C 2.4171 0.0009 1.4424 C.ar 1 RES1 0.0000 5 C 2.3934 0.0009 0.0477 C.ar 1 RES1 0.0000 6 C 1.2086 0.0001 -0.6886 C.ar 1 RES1 0.0000 7 C -1.2721 0.0017 2.1286 C.3 1 RES1 0.0000 8 O -1.3353 -0.0057 3.4161 O.3 1 RES1 0.0000 9 PD -3.3798 0.0068 3.3437 PD 1 RES1 0.0000 10 O -2.4115 0.0127 1.5207 O.3 1 RES1 0.0000 11 N 3.6841 0.0025 -0.6844 N.pl3 1 RES1 0.0000 12 O 4.7099 0.0044 -0.0111 O.2 1 RES1 0.0000 13 C -4.1954 -0.2922 5.4790 C.ar 1 RES1 0.0000 14 C -5.1547 0.7359 5.2043 C.ar 1 RES1 0.0000 15 C -5.1125 1.9374 5.9161 C.ar 1 RES1 0.0000 16 C -4.1242 2.1307 6.8838 C.ar 1 RES1 0.0000 17 C -3.1551 1.1457 7.1407 C.ar 1 RES1 0.0000 18 C -3.2000 -0.0648 6.4612 C.ar 1 RES1 0.0000 19 C -6.0568 0.5376 4.0490 C.2 1 RES1 0.0000 20 N -5.3791 0.0741 2.9692 N.3 1 RES1 0.0000 21 C -6.0009 -0.1373 1.7978 C.2 1 RES1 0.0000 22 C -7.3671 0.1026 1.6682 C.2 1 RES1 0.0000 23 C -8.0797 0.5875 2.7690 C.2 1 RES1 0.0000 24 C -7.4172 0.8173 3.9781 C.2 1 RES1 0.0000 25 O 3.6325 0.0019 -1.9104 O.2 1 RES1 0.0000 26 H -4.4126 -1.3199 5.1804 H 1 RES1 0.0000 27 H -2.4874 -0.8528 6.6841 H 1 RES1 0.0000 28 H -2.3882 1.3248 7.8874 H 1 RES1 0.0000 29 H -4.0928 3.0678 7.4319 H 1 RES1 0.0000 30 H -5.8226 2.7265 5.6882 H 1 RES1 0.0000 31 H -5.3804 -0.4911 0.9813 H 1 RES1 0.0000 32 H -7.8562 -0.0865 0.7190 H 1 RES1 0.0000 33 H -9.1439 0.7852 2.6859 H 1 RES1 0.0000 34 H -7.9387 1.1943 4.8514 H 1 RES1 0.0000 35 H 1.1842 -0.0000 3.2108 H 1 RES1 0.0000 36 H 3.3674 0.0014 1.9619 H 1 RES1 0.0000 37 H 1.2506 -0.0003 -1.7708 H 1 RES1 0.0000 38 H -0.9415 0.0005 -0.5387 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 35 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 11 1 12 6 37 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 9 1 17 9 10 1 18 9 13 1 19 9 20 1 20 11 12 1 21 11 25 1 22 13 14 ar 23 13 18 ar 24 13 26 1 25 14 15 ar 26 14 19 1 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 29 1 31 17 18 ar 32 17 28 1 33 18 27 1 34 19 20 1 35 19 24 1 36 20 21 1 37 21 22 2 38 21 31 1 39 22 23 1 40 22 32 1 41 23 24 1 42 23 33 1 43 24 34 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE paranitrobenzoic_acid 17 17 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 RES1 0.0000 2 C 0.0000 0.0000 1.4029 C.ar 1 RES1 0.0000 3 C 1.2119 0.0000 2.1086 C.ar 1 RES1 0.0000 4 C 2.4221 0.0000 1.4233 C.ar 1 RES1 0.0000 5 C 2.3965 0.0000 0.0284 C.ar 1 RES1 0.0000 6 C 1.2054 0.0000 -0.6968 C.ar 1 RES1 0.0000 7 C -1.2623 0.0000 2.1982 C.2 1 RES1 0.0000 8 O -1.3094 0.0000 3.4108 O.2 1 RES1 0.0000 9 N 3.6769 0.0000 -0.7073 N.pl3 1 RES1 0.0000 10 O 4.7141 0.0000 -0.0461 O.2 1 RES1 0.0000 11 O -2.3731 0.0000 1.4217 O.3 1 RES1 0.0000 12 O 3.6285 0.0000 -1.9366 O.2 1 RES1 0.0000 13 H -3.1338 0.0000 2.0318 H 1 RES1 0.0000 14 H 1.1839 0.0000 3.1929 H 1 RES1 0.0000 15 H 3.3727 0.0000 1.9420 H 1 RES1 0.0000 16 H 1.2378 0.0000 -1.7792 H 1 RES1 0.0000 17 H -0.9404 0.0000 -0.5389 H 1 RES1 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 17 1 4 2 3 ar 5 2 7 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 15 1 10 5 6 ar 11 5 9 1 12 6 16 1 13 7 8 2 14 7 11 1 15 9 10 1 16 9 12 1 17 11 13 1 @SUBSTRUCTURE 1 RES1 1