72065
  -OEChem-05142408063D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.3789    0.1007   -1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.6374    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.2728   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.1359   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.3515    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -1.1690    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.2803    0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7411    1.2089   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.3039   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -0.0899    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.5818   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.9428   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    1.7568    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    2.2683   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    1.5003    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.2114    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.0485    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.3136    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.2378   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    2.0611    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -2.2090    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.4273   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -0.0534    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758   -0.1901    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    2.4551    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.6213   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -0.7539   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.7177    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.9845   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    2.7280    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -2.4203    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72065

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.66
2 -0.65
27 0.4
3 -0.57
31 0.5
4 0.28
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001198100000001

> <PUBCHEM_MMFF94_ENERGY>
21.4597

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.584

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411135840041732017
12346645 44 18267302217326628784
12382932 28 18338237201238762473
12423570 1 12936511748400782022
12524768 44 18412550907311387069
12696612 119 18335697260785970232
12932764 1 18187654561362034233
13380535 21 18340782523291253465
13380535 76 18338514265236645618
14325111 11 18410575076521810185
14648413 74 18271252620644245844
15076042 46 18201722799686149561
15219456 202 18342182180202965309
15775835 57 17845939648810124833
16945 1 18196656190028316099
170605 34 18340488975457015784
17990270 104 18271530810029114414
18186145 218 18337674105615512741
19973954 147 18341899562838982417
20645477 70 18412822482768698039
20653091 64 18410294670907372024
20715346 28 18040720264301411145
21501502 16 18412541028823302753
21524375 3 18053099811753087304
23552423 10 18261397779639547035
23559900 14 17979634542637855302
2748010 2 18408888429853045101
3248919 1 17917707964084407945
369184 2 18410572886114603121
5084963 1 17845655824581125489
528862 383 18412258462982986088
57177213 63 18188779481868887268
68250623 7 18342176674165544727
7364860 26 18272092690767566572
74978 22 18338235955761575835

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.8
1.9
0.94
0.79
0.03
0.21
0.65
-0.59
-0.82
-0.16
-0.22
-0.19
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.282

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$