91187616
  -OEChem-10241502303D

 31 30  0     0  0  0  0  0  0999 V2000
    1.5171   -2.4766   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    1.1842    0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -1.4804   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847    0.6052    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.2906    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -0.9935    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.8215   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.2798   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.2574   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -0.6830   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.0323    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -0.6695   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    2.7953    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    0.3127   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.8847   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.2746    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.4073   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -1.6714    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.5914   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    1.2470   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.1890    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    0.8439    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.9025   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -1.3536    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -1.2601   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    3.2591   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    3.0804    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    3.2005    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    0.0870   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    1.3602   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848    1.6382   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91187616

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
35
46
48
61
18
34
16
22
63
24
53
4
30
32
45
10
40
29
56
58
19
8
12
55
54
5
23
27
37
33
39
41
51
28
2
43
20
36
13
42
52
11
7
50
31
64
25
60
57
15
26
6
21
62
14
3
44
17
9
47
59
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.51
11 0.45
12 0.12
14 0.45
15 0.06
2 -0.57
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.06
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 anion
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <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>
124

> <PUBCHEM_CONFORMER_ID>
056F69A000000001

> <PUBCHEM_MMFF94_ENERGY>
10.5636

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333444344765877023
10912923 1 18060135419297698851
11471102 20 18412542094012206278
11858739 19 9223238420743989881
12616999 72 16559034869957108214
12769317 202 18341603863126097632
13081056 2 18335422339675957428
13533116 47 17096078078696518747
13760787 5 18273213063188681823
13955234 65 18335139735440067626
1420 369 7925645401053288272
14251732 16 18337394945984870923
14528608 73 18271804652801363485
14774955 27 18337669819069398324
15342168 16 18189336934622866308
15375358 24 18186801370482967451
16079462 125 17676757704966922693
17834072 32 18194122043708283852
17834072 33 18202277026861595175
17870717 6 14117517654153010149
19433438 28 17676490510476674933
20621476 91 17024327399459494009
20645477 56 18113334223738611207
20645477 70 18271528602310780166
21652331 79 18410012130436205101
22959321 54 18411984658818002688
23402655 69 18202281420127796694
23532345 1 18410578361881660890
23557571 272 17023187054955493183
23559900 14 18339360769242899802
270888 7 18194400228951393148
2916195 48 18040712584899996353
3545911 37 18335144215016343652
449060 50 18408325484231475343
449060 62 18342458144762911570
474 4 18335140933666831632
4990 188 13110957621953832759
5104073 3 18333734632366971099
59682541 52 17417552267178536668
633830 44 18271810094593811279

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
12.43
2.15
0.78
4.87
0.22
0.08
7.35
0.56
-3.38
0.07
0.89
0.17
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.394

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
