61399135
  -OEChem-04272400233D

 26 28  0     0  0  0  0  0  0999 V2000
   -1.6712   -2.5287    0.5203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    0.3578    1.4662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.2406   -1.6982 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.3012    0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388    0.4140    0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    0.1468   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.1007   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.1804    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -0.1160   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.9878    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    1.3701   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    0.3281    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.2692   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.3242    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -0.8990    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    1.4588   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.1770    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -0.1178   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.2660   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.5585    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.4994   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -1.7812    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    2.4177   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170   -0.2354   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014    1.3007    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -0.4079    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61399135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.08
4 -0.57
5 -0.9
6 0.05
7 0.33
8 0.23
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 cation
1 5 donor
5 3 4 7 8 9 rings
6 6 10 11 14 15 16 rings
6 8 9 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03A8E05F00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4911

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917416675814301856
11471102 20 16415763020559087380
12107183 9 16738307865591308304
12236239 1 17167865270457496941
12403259 415 17988928816583131261
12500047 106 18410292514491190174
12616971 3 16588302817332410446
12916748 109 18410297986548427273
13533116 47 18200035023610362342
13583140 156 18265027220536846716
13862211 1 14851877037822287432
14386348 63 17989212550680666118
15042514 8 18189062048485066931
15375358 24 17989208152871616278
1813 80 16009030515292318382
19489759 90 18411697681966943745
200 152 15647047166496141588
20279233 1 18060143145379342446
204376 136 16630524059607092214
20645477 56 18410856568388122649
20645477 70 16773523170503474678
21033648 29 17417798518268414584
21267235 1 15357695250230208968
22854114 59 17418376899917620764
23175994 123 17561089111499657553
23402539 116 18410848876555181653
23402655 69 15195564598171410020
23557571 272 18270413693204136196
23559900 14 18341626880061273366
26918003 58 17418095420746364482
2916195 48 18131345297985981073
34797466 226 18340784718483986868
351380 180 18131630088692904353
4340502 62 18412824668690819090
474 4 14620211110170331794
5104073 3 18041853929435655785
542803 24 17530687606063885108
573450 72 17967811660673674450
602551 16 18336828696958645298
77492 1 17240769501185975911

> <PUBCHEM_SHAPE_MULTIPOLES>
368.06
11.47
1.38
1.34
1.66
0.76
0.34
-1.56
-3.32
-1.8
-0.1
1.9
-0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.194

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$