75231
  -OEChem-10181915543D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.1462   -0.4018   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.1565   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    1.6571   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.3351    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    0.2119    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.2008   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.0816   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.2880   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.2991    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.0927    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.4488    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.7543    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.2958   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    2.3170    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.9809    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.4095    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359    1.4236   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    1.2693    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.8706   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.8082   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000125DF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1769

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333450958430158109
11132069 177 18341323461484424945
11471102 20 18410851036617899637
13380535 76 18410854365154594683
14325111 11 18410012177812467265
15219456 202 18190737536279560021
15775835 57 18336267950201939188
16945 1 18411424994277003887
193761 8 17835240039066991673
20201158 50 18409166584798910939
20645476 183 17824841154771310270
20645477 70 18268987593059497423
21040471 1 18268428108622099866
23235685 24 18410287034255072337
23402539 116 18131058338240808428
23402655 69 18270385094077072389
23463225 33 18335698325884878322
23552423 10 18265338317454650335
2748010 2 18051973924372041077
369184 2 17168136871014263296
449060 62 18342181046447585289
5084963 1 18272934903736800224
528862 383 18335694992774342635
528886 8 18411976996374618619
53655031 270 18341894052237419881
53812653 166 18273208707712146305
7364860 26 18129381492988528310

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.13
1.69
0.62
2.27
0.37
0
-1.23
0.17
-0.61
-0.13
-0.06
-0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.877

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$