101417753
  -OEChem-09042104193D

 34 35  0     1  0  0  0  0  0999 V2000
    2.2928    1.2983    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -2.5154    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5570    0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.5259   -1.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071    0.8088   -0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0874    0.6172    1.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2806    1.3562   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.9717   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.8581    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.9890   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -1.5115    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    1.2551    2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -0.0035   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.5348   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -0.3313    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    0.3633    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.8752   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.9855   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.4116   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.1229   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -1.5824   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.4379    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.9258    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    2.0455   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.4117   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.8707   -3.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.7773    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.1870    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    2.3231    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.0839    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.6080   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.1478   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    1.4462    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    0.0010    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101417753

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
11 0.45
13 -0.29
14 -0.14
15 0.49
16 0.06
2 -0.57
3 -0.57
30 0.15
31 0.15
5 0.14
6 0.28
7 0.28
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
8 1 4 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
060B831900000001

> <PUBCHEM_MMFF94_ENERGY>
44.6149

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17558010367061491640
12423570 1 17968922172314134108
12725867 57 16805312276202394972
12932764 1 17917991724321297701
14817 1 17045686709502996252
16945 1 18409451397191953404
18186145 218 16877661258507850819
20559304 39 15339126736335685537
20645477 70 18409728439889418127
21524375 3 16267676580698203401
21730867 7 18411135861611000773
22344851 12 17560806597056458220
230 275 13110958743045759435
23419403 2 18051381034576009514
3060560 45 16660645163333327627
7364860 26 18261115187776329716
9999458 23 18270676609922481580

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.74
1.89
1.76
10.17
0.3
0.78
-0.13
1.3
-1.17
-0.8
-1.35
-0.3
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.951

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$