737139
  -OEChem-04162403503D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.9169   -2.6701   -0.2258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -0.2954    0.6931 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.5094    0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.0326   -1.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.0771    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.9750   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    1.2856    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -0.5103   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.7503    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    0.8525    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.1163   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.0071    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.4538    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.1967   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    2.8107    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    1.2143   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498    1.4958   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    1.2728   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
737139

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.5
12 0.15
13 0.37
14 0.15
15 0.15
16 0.15
17 0.37
18 0.37
2 -0.38
3 -0.55
4 -0.8
5 0.12
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B3F7300000001

> <PUBCHEM_MMFF94_ENERGY>
37.5444

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18343586226529094738
13024252 1 14707207699764079321
13380535 76 18341327795106835759
14325111 11 18339922610846143728
15669948 3 18339363084208588694
15775835 57 18336548213945092512
16945 1 18341336672962082793
17846911 113 18271802393680285721
193761 8 17763742496348935273
20645464 45 17703785920684722824
20645476 183 18041576817781551886
20871998 184 18129946800789311487
21040471 1 18340768148114705107
23402539 116 18272074003232960799
23552423 10 18051134688052663511
23559900 14 18201998812302943866
2748010 2 18195536891412523471
305870 269 18121215377015468890
369184 2 18410572889950764432
6333449 129 18343577447483956041
7364860 26 17767402379262467231
75552 356 18411976983758761450
9939556 21 18260267494792621934

> <PUBCHEM_SHAPE_MULTIPOLES>
222.13
5.02
2.05
0.77
4.38
1.15
0.07
-0.66
-0.4
-1.29
0.11
0.39
-0.09
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.855

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$