181670
  -OEChem-10191917433D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1227    0.1694   -0.2138 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.0869    0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.0882    0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -0.9303   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    1.5349   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -2.2674    0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.1561    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.9983    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    1.4035    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.9053   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    1.4965   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    0.3422   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    2.3074    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.7970   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.4677   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    0.4147   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -3.0995   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -2.3441    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.4274    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181670

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.67
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
19 0.5
2 -0.27
3 -0.68
4 -0.65
5 -0.65
6 -0.9
7 0.08
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 7 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0002C5A600000001

> <PUBCHEM_MMFF94_ENERGY>
36.2125

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412543223398701267
12897270 3 18269846469921408604
13024252 1 12251899304758436377
14325111 11 18410854326304443905
14614273 12 18189044301257842821
15775835 57 17748828501148768756
16945 1 18335989653606230249
20201158 50 17989204845667573198
20645476 183 17894921749213536983
20653085 51 18261687981984762289
21028194 46 17822011986645808373
22802520 49 18200329726885390983
23402539 116 18341314656817350965
23552423 10 18337954480822028711
23559900 14 18201995500761787530
2748010 2 17978775033507435195
305870 269 18043243539917500594
369184 2 16660645184734115929
5084963 1 18272654497974896049

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
4.59
1.73
0.85
1.8
0.34
0.05
-0.68
0.49
-0.51
0.04
0.32
0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.297

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$