10263440
  -OEChem-12171808073D

 39 40  0     1  0  0  0  0  0999 V2000
    2.5260   -2.4192   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    1.6433    0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.7411   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2232   -1.0535    0.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8856    0.6455   -0.9269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1644   -0.1583   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.5712   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -0.9075    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    1.8201   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.8533    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -0.3390    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.0219    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    2.8493    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.1394    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.1046   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -2.5971   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -0.5171   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.4602   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.6999   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -0.7243   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    0.5786    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    1.5390   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -0.0327   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.3873    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -1.9567    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -1.0426    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    0.1620    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.5665    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -2.5895    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    2.9245    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    3.6557    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    3.3170   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    2.3987    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -3.0649    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -2.9664   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -2.9612   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -1.2930   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -0.1366    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.2384   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10263440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.12
12 -0.14
13 0.14
14 0.54
15 -0.28
16 0.14
17 0.14
2 -0.57
29 0.4
30 0.15
4 0.28
5 0.14
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
3 15 16 17 hydrophobe
5 3 4 5 6 7 rings
7 3 5 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13

> <PUBCHEM_CONFORMER_ID>
009C9B9000000002

> <PUBCHEM_MMFF94_ENERGY>
66.6411

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411420635048793719
11132069 177 18338231540640781640
11578080 2 17678147491706613644
12202030 40 16772971189495698150
12553582 1 18412832399563217743
13083527 12 17767087124425671131
13140716 1 18195532712520322339
13538477 17 18336551499542137900
14181834 199 17894348886965732894
14761567 1 17970931048250036850
15001771 113 18411140242456608729
15375462 189 18335152972270232529
15775835 57 18188784863515676229
16752209 62 18340201900175033175
16945 1 18411425037268894385
19868273 325 18411421670019809052
20559304 39 18410012151900336142
20645477 70 18057044825250764855
20905425 154 17982734365714414405
21501502 16 18412267276345957521
22112679 90 18336547105690399928
23184049 29 18340482378328934473
232386 152 18411419483886717390
2334 1 18195814200302722297
23388829 49 18269541905137003054
23402539 116 18055902200371707319
23419403 2 17464767503597505108
23557571 272 17988923353553172114
23559900 14 18271523079710278798
2748010 2 17544212917724814354
34934 24 18409453544417443964
5262128 65 17843432732192041332
53812654 25 18337104553785375209
63268167 104 18186525384120844725
6338986 31 18412534423185031823
7364860 26 18341048639565146920
74978 22 18411420626675110997
77492 1 18113903714837566379
7832392 63 18340212898974640841
81228 2 18198343961746346057

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.31
2.74
1.12
2.87
0.54
-0.06
-1.68
0.72
-0.24
-0.34
-0.77
-0.11
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.595

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$