85153
  -OEChem-04252416343D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.0514    0.9431    0.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.5476   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.6067   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -0.5050   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496    0.5463    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    0.1296   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -0.0823    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8398   -0.9180   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    0.5927    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -0.7057    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.5403   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.1165   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.0617    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.1845   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.4882   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -1.0353    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.2500   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    1.2883    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.1046   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972    0.8577    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.6743   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.8114   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.5954    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441   -1.6423   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413   -1.4620    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -0.4422   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -1.4627    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    2.5544   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -2.0786    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.9515   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    0.2867   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85153

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.63
2 -0.65
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 2 3 15 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00014CA100000001

> <PUBCHEM_MMFF94_ENERGY>
36.1146

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12468357942673433183
11089746 13 12468640560227671055
11471102 20 18260270750351542920
11806522 49 18412267220532215480
12236239 1 18202003218311784993
12251169 10 10807932669964346673
12596602 18 10592040267684466639
12670543 26 18040995103511308653
12714333 28 16588023519882753597
13668630 136 18060138756671943591
13690532 89 18413392012163298930
13836976 161 18408606980324508583
13862211 1 18337953394374858986
14251718 22 18187082862913665471
14251752 14 18271804580631106945
14252887 29 12607414290255180428
14576447 43 18411416193963036427
14911166 2 18187368730971955051
15048467 5 11891337560231285510
15188451 53 14404605676662914589
15242439 84 17749108902932008683
15475509 35 15266788689987877686
15501527 24 18408044022118489581
17834072 33 18341893008929651469
17834072 8 18259987080367079543
17834076 25 13262395566376927381
200 152 18272089388043341153
20645477 70 18335983077795470458
20767249 213 11818994080870627287
21150785 3 18273219728840989876
21267235 1 18341619217834088579
212847 35 11530485536329102262
221357 26 18187357727946660189
221490 88 18118975920985375827
23402539 116 18059857229971099569
23402655 69 18187362112981343581
23559900 14 18335979887098863585
26918003 58 12463569595678780087
2871803 45 18114180813205627248
29717793 49 18273497862417462245
300161 21 10809338958600917145
3060560 45 18186521012097604770
33382 64 16128106554853813726
351380 3 17988638606333835687
4047638 21 12035450532188282672
4072396 5 17749377175263751832
42 15 12391515295722532001
449060 50 9511463316480651593
465052 167 18060703913816444863
542803 24 12829206676878548635

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
13.89
1.31
0.8
18.2
0.03
0
-4.22
4.8
-0.95
0.02
0.1
-0.01
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.965

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$