@MOLECULE Free Base Cobaloxime 109 116 SMALL NO_CHARGES @ATOM 1 N1 4.9136 -1.4242 0.0412 N 2 C2 6.2679 -1.2339 0.0314 C 3 C3 4.7384 -2.7777 0.0876 C 4 C4 6.9748 -2.5114 0.0558 C 5 C5 6.0226 -3.4722 0.1018 C 6 H6 8.0472 -2.6405 0.0393 H 7 H7 6.1613 -4.5428 0.1420 H 8 N8 1.9757 -1.4913 0.0759 N 9 C9 0.6211 -1.2582 0.0681 C 10 C10 2.2381 -2.8421 0.1459 C 11 C11 -0.0133 -2.5431 0.1576 C 12 C12 0.9647 -3.5000 0.1920 C 13 H13 -1.0800 -2.7065 0.1942 H 14 H14 0.8305 -4.5698 0.2465 H 15 N15 4.9457 1.5026 -0.1159 N 16 C16 6.2995 1.2661 -0.0442 C 17 C17 4.6877 2.8535 -0.1193 C 18 C18 6.9347 2.5503 0.0051 C 19 C19 5.9596 3.5109 -0.0403 C 20 H20 8.0007 2.7025 0.0821 H 21 H21 6.0932 4.5815 -0.0060 H 22 N22 2.0062 1.4389 -0.0360 N 23 C23 2.1871 2.7899 -0.1633 C 24 C24 0.6564 1.2475 -0.0786 C 25 C25 0.9068 3.4740 -0.3152 C 26 C26 -0.0470 2.5150 -0.2625 C 27 H27 0.7704 4.5351 -0.4644 H 28 H28 -1.1148 2.6456 -0.3658 H 29 C29 -0.0033 -0.0009 -0.0053 C 30 C30 -1.4953 -0.0015 -0.0104 C 31 C31 -2.2364 -0.5984 -1.0393 C 32 C32 -2.2356 0.5973 1.0180 C 33 C33 -3.6237 -0.5777 -1.0041 C 34 H34 -1.7352 -1.0697 -1.8778 H 35 C35 -3.6226 0.5735 0.9856 C 36 H36 -1.7325 1.0749 1.8517 H 37 H37 -4.1975 -1.0354 -1.7973 H 38 H38 -4.1959 1.0327 1.7783 H 39 C39 3.4232 3.4682 -0.1706 C 40 C40 3.4106 4.9652 -0.2320 C 41 C41 3.9099 5.6427 -1.3557 C 42 C42 2.9001 5.7215 0.8350 C 43 C43 3.8964 7.0369 -1.4122 C 44 H44 4.2991 5.0688 -2.1921 H 45 C45 2.8889 7.1156 0.7796 C 46 H46 2.5178 5.2087 1.7130 H 47 C47 3.3865 7.7776 -0.3444 C 48 H48 4.2800 7.5435 -2.2938 H 49 H49 2.4939 7.6843 1.6172 H 50 H50 3.3761 8.8633 -0.3882 H 51 C51 6.9310 0.0111 0.0028 C 52 C52 8.4294 0.0209 0.0387 C 53 C53 9.1704 0.4394 -1.0776 C 54 C54 9.1218 -0.3827 1.1911 C 55 C55 10.5654 0.4509 -1.0438 C 56 H56 8.6458 0.7471 -1.9780 H 57 C57 10.5166 -0.3692 1.2257 C 58 H58 8.5588 -0.7017 2.0637 H 59 C59 11.2427 0.0471 0.1082 C 60 H60 11.1224 0.7719 -1.9201 H 61 H61 11.0355 -0.6810 2.1283 H 62 H62 12.3289 0.0566 0.1349 H 63 C63 3.5001 -3.4548 0.1444 C 64 C64 3.5135 -4.9537 0.2072 C 65 C65 3.8653 -5.7139 -0.9187 C 66 C66 3.1709 -5.6244 1.3911 C 67 C67 3.8753 -7.1082 -0.8616 C 68 H68 4.1276 -5.2050 -1.8420 H 69 C69 3.1807 -7.0190 1.4483 C 70 H70 2.9036 -5.0458 2.2712 H 71 C71 3.5327 -7.7647 0.3221 C 72 H72 4.1473 -7.6811 -1.7441 H 73 H73 2.9166 -7.5216 2.3750 H 74 H74 3.5403 -8.8504 0.3664 H 75 H75 2.6851 -0.7656 0.0459 H 76 H76 4.2358 0.7772 -0.1218 H 77 N77 -4.3266 -0.0050 -0.0074 N 78 Co78 -6.3313 -0.0194 0.0013 Co 79 Cl79 -8.6015 -0.0411 0.0139 Cl 80 N80 -6.4071 1.7720 0.6937 N 81 N81 -6.4204 0.4116 -1.8540 N 82 N82 -6.3922 -0.4457 1.8670 N 83 N83 -6.3821 -1.8175 -0.7014 N 84 C84 -6.5638 1.8577 1.9986 C 85 C85 -6.5744 0.5597 2.6715 C 86 C86 -6.7920 0.4009 4.1457 C 87 H87 -6.0178 0.9252 4.7186 H 88 H88 -7.7595 0.8301 4.4312 H 89 H89 -6.7812 -0.6545 4.4171 H 90 C90 -6.7409 3.1891 2.6604 C 91 H91 -6.8326 3.0962 3.7448 H 92 H92 -5.8974 3.8509 2.4304 H 93 H93 -7.6387 3.6843 2.2707 H 94 O94 -6.3761 -1.7107 2.3622 O 95 H95 -6.3604 -2.2870 1.5123 H 96 O96 -6.3640 2.8245 -0.0505 O 97 C97 -6.5954 -0.5901 -2.6630 C 98 C98 -6.5531 -1.8959 -2.0074 C 99 C99 -6.8419 -0.3814 -4.1258 C 100 H100 -6.0425 0.2218 -4.5697 H 101 H101 -6.9165 -1.3294 -4.6610 H 102 H102 -7.7737 0.1798 -4.2625 H 103 C103 -6.7158 -3.2055 -2.7172 C 104 H104 -5.9652 -3.3447 -3.5055 H 105 H105 -6.6141 -4.0111 -1.9883 H 106 H106 -7.7052 -3.2836 -3.1851 H 107 O107 -6.4582 1.6712 -2.3603 O 108 H108 -6.4311 2.2562 -1.5166 H 109 O109 -6.2971 -2.8588 0.0552 O @BOND 1 1 2 Ar 2 1 3 Ar 3 2 4 1 4 2 51 Ar 5 3 5 1 6 3 63 Ar 7 4 5 2 8 4 6 1 9 5 7 1 10 8 9 Ar 11 8 10 Ar 12 8 75 1 13 9 11 Ar 14 9 29 Ar 15 10 12 Ar 16 10 63 Ar 17 11 12 2 18 11 13 1 19 12 14 1 20 15 16 Ar 21 15 17 Ar 22 15 76 1 23 16 18 Ar 24 16 51 Ar 25 17 19 Ar 26 17 39 Ar 27 18 19 2 28 18 20 1 29 19 21 1 30 22 23 Ar 31 22 24 Ar 32 23 25 1 33 23 39 Ar 34 24 26 1 35 24 29 Ar 36 25 26 2 37 25 27 1 38 26 28 1 39 29 30 1 40 30 31 Ar 41 30 32 Ar 42 31 33 Ar 43 31 34 1 44 32 35 Ar 45 32 36 1 46 33 37 1 47 33 77 Ar 48 35 38 1 49 35 77 Ar 50 39 40 1 51 40 41 Ar 52 40 42 Ar 53 41 43 Ar 54 41 44 1 55 42 45 Ar 56 42 46 1 57 43 47 Ar 58 43 48 1 59 45 47 Ar 60 45 49 1 61 47 50 1 62 51 52 1 63 52 53 Ar 64 52 54 Ar 65 53 55 Ar 66 53 56 1 67 54 57 Ar 68 54 58 1 69 55 59 Ar 70 55 60 1 71 57 59 Ar 72 57 61 1 73 59 62 1 74 63 64 1 75 64 65 Ar 76 64 66 Ar 77 65 67 Ar 78 65 68 1 79 66 69 Ar 80 66 70 1 81 67 71 Ar 82 67 72 1 83 69 71 Ar 84 69 73 1 85 71 74 1 86 78 79 1 87 78 80 1 88 78 81 1 89 78 82 1 90 78 83 1 91 80 84 2 92 80 96 1 93 81 97 2 94 81 107 1 95 82 85 2 96 82 94 1 97 83 98 2 98 83 109 1 99 84 85 1 100 84 90 1 101 85 86 1 102 86 87 1 103 86 88 1 104 86 89 1 105 90 91 1 106 90 92 1 107 90 93 1 108 97 98 1 109 97 99 1 110 98 103 1 111 99 100 1 112 99 101 1 113 99 102 1 114 103 104 1 115 103 105 1 116 103 106 1 @MOLECULE Zinc Porphyrin Cobaloxime 108 118 SMALL NO_CHARGES @ATOM 1 N1 4.7180 1.4360 -0.0589 N 2 C2 6.0805 1.2352 -0.0394 C 3 C3 4.5252 2.7981 -0.1041 C 4 C4 6.7615 2.5093 -0.0641 C 5 C5 5.8024 3.4727 -0.1151 C 6 H6 7.8329 2.6441 -0.0445 H 7 H7 5.9414 4.5432 -0.1544 H 8 N8 1.8281 1.4455 -0.0672 N 9 C9 0.4658 1.2562 -0.0686 C 10 C10 2.0341 2.8068 -0.1406 C 11 C11 -0.2052 2.5342 -0.1574 C 12 C12 0.7623 3.4896 -0.1900 C 13 H13 -1.2741 2.6856 -0.1989 H 14 H14 0.6307 4.5601 -0.2468 H 15 N15 4.7086 -1.4490 0.0964 N 16 C16 6.0716 -1.2558 0.0483 C 17 C17 4.5077 -2.8107 0.1060 C 18 C18 6.7443 -2.5337 0.0143 C 19 C19 5.7799 -3.4927 0.0497 C 20 H20 7.8135 -2.6738 -0.0468 H 21 H21 5.9123 -4.5642 0.0221 H 22 N22 1.8191 -1.4442 0.0080 N 23 C23 2.0158 -2.8047 0.1163 C 24 C24 0.4589 -1.2428 0.0369 C 25 C25 0.7405 -3.4727 0.2315 C 26 C26 -0.2201 -2.5109 0.1829 C 27 H27 0.6019 -4.5367 0.3542 H 28 H28 -1.2884 -2.6500 0.2644 H 29 C29 -0.1838 0.0088 -0.0159 C 30 C30 -1.6760 0.0113 -0.0077 C 31 C31 -2.4117 0.5771 1.0422 C 32 C32 -2.4212 -0.5552 -1.0504 C 33 C33 -3.7991 0.5565 1.0138 C 34 H34 -1.9057 1.0263 1.8899 H 35 C35 -3.8082 -0.5336 -1.0102 C 36 H36 -1.9226 -1.0062 -1.9015 H 37 H37 -4.3690 0.9907 1.8228 H 38 H38 -4.3854 -0.9684 -1.8137 H 39 C39 3.2590 -3.4597 0.1391 C 40 C40 3.2551 -4.9566 0.2041 C 41 C41 3.7208 -5.6259 1.3467 C 42 C42 2.7849 -5.7207 -0.8756 C 43 C43 3.7147 -7.0199 1.4088 C 44 H44 4.0808 -5.0456 2.1917 H 45 C45 2.7812 -7.1147 -0.8148 C 46 H46 2.4287 -5.2144 -1.7685 H 47 C47 3.2453 -7.7686 0.3280 C 48 H48 4.0732 -7.5203 2.3045 H 49 H49 2.4183 -7.6895 -1.6628 H 50 H50 3.2411 -8.8541 0.3760 H 51 C51 6.7280 -0.0124 0.0042 C 52 C52 8.2268 -0.0198 -0.0054 C 53 C53 8.9477 -0.4141 1.1325 C 54 C54 8.9398 0.3647 -1.1516 C 55 C55 10.3431 -0.4216 1.1253 C 56 H56 8.4067 -0.7088 2.0274 H 57 C57 10.3352 0.3552 -1.1598 C 58 H58 8.3928 0.6650 -2.0410 H 59 C59 11.0411 -0.0374 -0.0211 C 60 H60 10.8844 -0.7249 2.0176 H 61 H61 10.8702 0.6512 -2.0583 H 62 H62 12.1277 -0.0441 -0.0271 H 63 C63 3.2810 3.4531 -0.1502 C 64 C64 3.2867 4.9519 -0.2156 C 65 C65 3.6201 5.7167 0.9125 C 66 C66 2.9586 5.6178 -1.4062 C 67 C67 3.6246 7.1110 0.8519 C 68 H68 3.8713 5.2116 1.8412 H 69 C69 2.9631 7.0122 -1.4672 C 70 H70 2.7039 5.0355 -2.2875 H 71 C71 3.2960 7.7627 -0.3382 C 72 H72 3.8815 7.6875 1.7367 H 73 H73 2.7091 7.5111 -2.3986 H 74 H74 3.2991 8.8483 -0.3854 H 75 N75 -4.5071 0.0122 0.0046 N 76 Co76 -6.5118 0.0145 0.0125 Co 77 Cl77 -8.7823 0.0205 0.0201 Cl 78 N78 -6.5815 -1.7569 -0.7304 N 79 N79 -6.5819 -0.4701 1.8554 N 80 N80 -6.5922 0.4936 -1.8396 N 81 N81 -6.5686 1.7912 0.7667 N 82 C82 -6.7496 -1.8062 -2.0357 C 83 C83 -6.7752 -0.4896 -2.6709 C 84 C84 -7.0083 -0.2900 -4.1379 C 85 H85 -6.2382 -0.7950 -4.7331 H 86 H86 -7.9771 -0.7145 -4.4256 H 87 H87 -7.0038 0.7727 -4.3793 H 88 C88 -6.9237 -3.1193 -2.7339 C 89 H89 -7.0296 -2.9958 -3.8139 H 90 H90 -6.0720 -3.7803 -2.5336 H 91 H91 -7.8124 -3.6333 -2.3479 H 92 O92 -6.5899 1.7723 -2.2984 O 93 H93 -6.5698 2.3242 -1.4324 H 94 O94 -6.5239 -2.8300 -0.0172 O 95 C95 -6.7564 0.5069 2.6942 C 96 C96 -6.7283 1.8311 2.0760 C 97 C97 -6.9888 0.2549 4.1525 C 98 H98 -6.1826 -0.3568 4.5716 H 99 H99 -7.0630 1.1868 4.7154 H 100 H100 -7.9167 -0.3144 4.2812 H 101 C101 -6.8931 3.1188 2.8244 C 102 H102 -6.1369 3.2401 3.6101 H 103 H103 -6.8024 3.9456 2.1182 H 104 H104 -7.8791 3.1772 3.3023 H 105 O105 -6.6072 -1.7440 2.3256 O 106 H106 -6.5835 -2.3042 1.4653 H 107 O107 -6.4978 2.8541 0.0396 O 108 Zn108 3.2704 -0.0027 -0.0049 Zn @BOND 1 1 2 Ar 2 1 3 Ar 3 1 108 1 4 2 4 Ar 5 2 51 Ar 6 3 5 Ar 7 3 63 Ar 8 4 5 2 9 4 6 1 10 5 7 1 11 8 9 Ar 12 8 10 Ar 13 8 108 1 14 9 11 Ar 15 9 29 Ar 16 10 12 Ar 17 10 63 Ar 18 11 12 2 19 11 13 1 20 12 14 1 21 15 16 Ar 22 15 17 Ar 23 15 108 1 24 16 18 Ar 25 16 51 Ar 26 17 19 Ar 27 17 39 Ar 28 18 19 2 29 18 20 1 30 19 21 1 31 22 23 Ar 32 22 24 Ar 33 22 108 1 34 23 25 Ar 35 23 39 Ar 36 24 26 Ar 37 24 29 Ar 38 25 26 2 39 25 27 1 40 26 28 1 41 29 30 1 42 30 31 Ar 43 30 32 Ar 44 31 33 Ar 45 31 34 1 46 32 35 Ar 47 32 36 1 48 33 37 1 49 33 75 Ar 50 35 38 1 51 35 75 Ar 52 39 40 1 53 40 41 Ar 54 40 42 Ar 55 41 43 Ar 56 41 44 1 57 42 45 Ar 58 42 46 1 59 43 47 Ar 60 43 48 1 61 45 47 Ar 62 45 49 1 63 47 50 1 64 51 52 1 65 52 53 Ar 66 52 54 Ar 67 53 55 Ar 68 53 56 1 69 54 57 Ar 70 54 58 1 71 55 59 Ar 72 55 60 1 73 57 59 Ar 74 57 61 1 75 59 62 1 76 63 64 1 77 64 65 Ar 78 64 66 Ar 79 65 67 Ar 80 65 68 1 81 66 69 Ar 82 66 70 1 83 67 71 Ar 84 67 72 1 85 69 71 Ar 86 69 73 1 87 71 74 1 88 76 77 1 89 76 78 1 90 76 79 1 91 76 80 1 92 76 81 1 93 78 82 2 94 78 94 1 95 79 95 2 96 79 105 1 97 80 83 2 98 80 92 1 99 81 96 2 100 81 107 1 101 82 83 1 102 82 88 1 103 83 84 1 104 84 85 1 105 84 86 1 106 84 87 1 107 88 89 1 108 88 90 1 109 88 91 1 110 95 96 1 111 95 97 1 112 96 101 1 113 97 98 1 114 97 99 1 115 97 100 1 116 101 102 1 117 101 103 1 118 101 104 1