31388
  -OEChem-04252410043D

 20 20  0     0  0  0  0  0  0999 V2000
    3.9283   -0.7669    1.2092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.2534   -0.4384 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.6460   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.7834   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.1328    1.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    0.1136   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.1093    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    1.2242    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.1086   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.1128    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.2201   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -0.2290    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.1841    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -1.9883   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    1.9854    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -2.1776   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.2373    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    0.4656    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -0.0109   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.5797    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.02
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
15 0.15
16 0.15
2 1.45
20 0.42
3 -0.65
4 -0.65
5 -0.58
6 -0.01
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 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>
00007A9C00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5116

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409731780956879161
10857977 72 18202566198176912041
11132069 177 18131634474250106915
12251169 10 18341602733585953008
12932764 1 17749394788407641717
13581323 91 18342731910357748050
14325111 11 18342469144532995709
15219456 202 17346315943083862738
16945 1 18411144610612376647
17846911 113 17988921167609951729
18522853 295 18410860966434679331
19026448 4 14908190759084425157
20279233 1 17418374701057986415
20559304 39 18335143076855271920
20645464 45 17275378815687331275
20645476 183 17678193765467800615
20671657 53 15285635422872850282
21501925 9 18411696582239005674
22445834 79 18114171995785689354
23402539 116 18058995234239757701
23463225 33 18408322185348334891
23552423 10 18410584993263595775
2748010 2 17981899544673775077
3248919 1 18273218611959341765
369184 2 17749388200059717181
5084963 1 17987533536385161389
7364860 26 18272376416507944820

> <PUBCHEM_SHAPE_MULTIPOLES>
235.95
6.29
1.36
1.05
0.33
0.24
0.01
-1.2
2.03
0.03
-0.14
0.95
-0.13
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.083

> <PUBCHEM_SHAPE_VOLUME>
143.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$