10751964
  -OEChem-04192401133D

 44 43  0     0  0  0  0  0  0999 V2000
   -8.2750    0.6505    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.3804   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.4532    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.3743    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4439    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.5253    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.3867    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.2518    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -0.4630    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.5959   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738    0.3143    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.2336   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -0.5389   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    0.6403   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    0.2795   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.1599   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0652    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.1416   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.0012   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.0480    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.1183    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.0704   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.1748    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.1837   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.0359    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.0462   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.9476   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.8707    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -1.0878    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.1528   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.3129    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    1.1834   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    0.9838    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    0.9603   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.9152   -0.9064 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.8643    0.8507 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0862   -1.2222   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.1615    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    1.2597   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    1.2962    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2931   -0.3798   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283    0.9508    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    0.8848   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107    0.1378    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  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
 15 43  1  0  0  0  0
M  ISO  2  35   2  36   2
M  END
> <PUBCHEM_COMPOUND_CID>
10751964

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
203
167
479
486
60
155
135
126
324
493
6
125
4
131
18
20
142
386
231
56
320
137
285
219
430
37
128
150
482
41
45
300
235
141
5
355
185
96
2
173
171
43
401
32
64
317
220
8
288
198
11
9
295
13
259

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A40FDC00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343023294557324777
12091667 2 17530684304246806301
13533116 47 17023171696152319512
13885169 127 18412545384083924545
14123256 10 18410575080373386372
14251764 18 17748823007996172146
14251764 46 18410575084663078915
16120349 18 17822294630756178468
17834076 25 18410292510180021729
18006028 8 18413107259979257528
21150785 3 17530684307787367132
21315763 28 18409448081414274148
22224240 67 17240763995417879698
232437 2 18411982468189697583
23521765 1 18341894090834051076
246663 6 17561084705026364884
28498 318 17131835348473580244
33684 2 18410573980856483848
4325135 7 18261110772671145334
59567204 34 18200876163756020865
67123 10 18409449198284742420
8209 1 18410573985156732384

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.33
0.09
0
1.05
0.8
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.107

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$