9903
  -OEChem-08312211383D

 67 70  0     1  0  0  0  0  0999 V2000
   -5.8540    1.1280   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    1.1496    0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -0.9134    0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    0.0021    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0192   -1.0319   -0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3002   -1.1136    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9886    0.2895    0.3332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3784    0.2822    1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1972   -0.2172   -0.7764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3421    1.3842    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.8477    0.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240    1.4161    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -2.2892   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.1998   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -1.7549   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.2177    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.6398    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -0.2769    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.3982   -0.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7917   -0.5142   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.0394    2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    1.9543   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    0.8410   -1.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6174    0.0528   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    1.9111   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747    0.6921   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    0.1960    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.7177   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.3919    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    0.5032   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    0.1901   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.6583   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    2.1806    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -0.9428    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.3651    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    2.3949    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -2.9543   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -2.8610    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -3.1852   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.0560   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.2057   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -2.0304   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.9641   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.5633    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    2.4675    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166    1.6211    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.5114    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.3284    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -1.2228    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -0.0228    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -0.5312   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -1.2916   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.8747    3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -0.0568    3.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.8702    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    2.8998   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    2.1167   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    0.8053   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   -1.0336   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.3858   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    2.3732   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    2.1458    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    2.4281   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286    0.4068   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836    0.4036   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    1.7834   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    0.8360    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 64  1  0  0  0  0
  2 27  1  0  0  0  0
  2 67  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9903

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.65
23 0.28
26 0.06
27 0.66
3 -0.57
64 0.4
67 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
3 2 3 27 anion
5 4 5 9 13 15 rings
6 4 5 6 7 10 12 rings
6 6 7 8 11 14 16 rings
6 8 11 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000026AF00000001

> <PUBCHEM_MMFF94_ENERGY>
89.7969

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703788098333531331
10498660 4 18411141337878984493
10554248 39 18334575729362035070
10675989 125 17257093662714829393
10763959 59 17894912966564865796
11089746 13 18333728031049585796
11315181 36 18272937154204795928
12236239 1 17967252018488636218
12422481 6 17675926512598850076
12788726 201 17058662755266908889
13224815 77 17917996062106514851
13583140 156 17530972401414358321
13631057 29 17917426583961533687
13782708 43 13614530623656039228
13914758 101 17603860079481140372
14856354 85 14923952257731011563
15142383 8 17530958073962647420
15183329 4 18335425664550421868
15461852 350 17346595309722326500
15788980 27 17676211294378474882
17093844 174 18040995176304408104
18608769 82 18411705426669035707
18769570 83 17167860846599257661
19489759 90 17603868927145496577
200 152 17346598565397070635
20511986 3 18335127696778299826
21033648 29 16733835151959570997
21150785 3 16200426983720761372
21279426 13 18341342106576195910
21709351 56 18336551606874259116
21859007 373 18261093176665725492
22393880 68 18339918311858226063
23198884 109 16588024645354108641
23402539 116 18260269667966919910
23559900 14 18201152247382340185
23569914 152 16550322099089869020
2838139 119 17894908529589134597
32027 91 17982748384815593774
34934 24 18410016498591862595
4015057 19 17274820310946064137
4169191 19 18200317757608804136
5104073 3 18269008521612471307
59755656 215 18341337695844976646
59755656 520 16515404092635889851
6086070 43 18262503888195061292
7226269 152 18334579040212146256
9981440 41 18336275590833299459
999808 66 10375870809437792573

> <PUBCHEM_SHAPE_MULTIPOLES>
538.04
15.33
2.12
1.56
17.77
0.54
-0.2
-4.84
2.66
-1.23
0.16
-1.48
-0.27
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.266

> <PUBCHEM_SHAPE_VOLUME>
303.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
