62329383
  -OEChem-04162405043D

 37 38  0     0  0  0  0  0  0999 V2000
   -4.7375   -0.4598    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -1.7646    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.3958    0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.9972   -0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -1.1122   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    0.4431   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -0.2866   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.1811    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.2496    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -1.1113    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.2581    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.3267    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    1.0429    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.0161    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037    0.6113   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.5543    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -0.8250   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    1.2990    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -0.2756   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.7533    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    0.8067   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    1.2938    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.1683   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   -0.6680    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.9956    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    2.2713    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.3353    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    1.9117    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    1.3644    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116    0.0627   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371    0.9689   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969    1.4813   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -1.8537   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    1.9718    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    2.7683    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611   -2.1110   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -0.7080   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62329383

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
24
14
19
22
9
7
17
13
10
23
4
18
11
21
2
8
5
3
20
16
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
16 0.54
17 -0.15
18 -0.15
19 0.41
2 -0.57
20 0.16
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.55
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.62
5 -0.9
6 0.28
8 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
1 5 donor
3 4 5 19 cation
6 4 14 17 18 19 20 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03B7122700000001

> <PUBCHEM_MMFF94_ENERGY>
69.3551

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18410013247918544555
12011746 2 18410292510602021409
12236239 1 17203896253298355729
13533116 47 17458897141870149674
13668630 136 16487262045315025198
13685833 64 10807937072078835119
14123256 10 18411980261224977229
14251757 52 16370733655725528708
14251764 46 18410572885639823362
14528608 73 18413106177699772291
15048467 5 16153423935828757383
15183329 4 18411698760362418393
17834072 33 17918274272427935079
17834072 8 18334012796329700821
200 152 17704356562903478865
20281389 69 17023176111705870229
20645477 70 18060146397450437502
21150785 3 16128372717976766537
21236236 1 18343304722216100721
21267235 1 18340217335638726594
21315759 40 16486977280013797671
21424621 283 16806161052699672061
221357 26 18272370858667387000
2215653 11 18342177773450449093
23035841 295 15195564615836303343
23402539 116 18335137630831764727
23559900 14 18340203102117367729
29717793 49 17846785096026804452
300161 21 17894345588314999931
3004659 81 18410013226338232728
3009799 131 18040431088786124509
335352 9 18412831275041435294
34934 24 18260823822012377339
3545911 37 18260832596176654755
4214541 1 18341057341469686040
4325135 7 18130786759190449301
4340502 62 15719390616820398081
5104073 3 18335425625489489568
59755656 215 18334580109780452054
59755656 520 17385719218973131115
6438161 24 18336261242238879250

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
18.61
1.47
0.86
13.83
0.07
0.15
1.96
7.44
-1.19
-0.13
0.45
-0.04
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.257

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$