43700516
  -OEChem-06192423213D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.3615   -3.4524   -0.0779 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    1.6876   -0.9490 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.1733    0.0693 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.3136    0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.6160    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    1.8573    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -0.4903    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    1.5498   -1.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.1077    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -0.8277    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.1956    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -1.4343   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.1542   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.4576   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    0.7847    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.7463    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.2402    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -1.6926   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -3.4861   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -1.2824    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    2.4433   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    1.2819   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.2674    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    1.2049    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43700516

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
32
10
21
7
34
13
26
15
18
27
2
11
36
20
29
6
25
14
16
3
33
30
17
4
19
35
31
5
12
22
8
9
24
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.12
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.57
16 0.35
17 0.15
18 0.15
19 0.15
2 -0.29
20 0.37
21 0.42
22 0.42
3 1.45
4 -0.65
5 -0.65
6 -0.57
7 -0.55
8 -0.98
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
029AD12400000001

> <PUBCHEM_MMFF94_ENERGY>
23.9079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18340207388610546010
11471102 20 18340201873740545589
12730499 353 18264211318964477881
13380535 76 18413106164862661498
13583140 156 16877930659956991747
14123255 52 18411133653966428457
14250199 8 18196653982731656637
14251717 144 18268143163422544911
14415576 193 18264208011386128869
14897335 6 18412541011553944595
16945 1 17835244819777419018
17134986 127 18336274513012149116
1741750 31 18343025526985568890
18186145 218 18271254819846739029
20510252 161 17910961571195170450
20645477 70 18195242227102845743
20671657 1 18411986819265719162
21499 59 18411413991098286407
21501502 16 18337950198829630250
21524375 3 18408041805646437099
21639500 275 18267572534067747941
2255824 54 18124034529488388383
23402539 116 18271513277835390724
23402655 69 18200305512355778165
23419403 2 16955042523974705134
23557571 272 17768260355331467180
23558518 356 18117273877392124162
23598291 2 17557148307333446865
25 1 18341616992497599872
2748010 2 18337409174599722523
3060560 45 18195807366920363359
474 4 18335421231896401625
58051976 378 18343299237009450917
6333272 397 18411136913988868779
633830 44 17987529113122844893
68521 5 17978513362319692383
7364860 26 18198062482432690558
81228 2 17834117828484426058
81539 233 18334013848296098831
84936 182 18200026218953552289

> <PUBCHEM_SHAPE_MULTIPOLES>
309.29
6.99
3.31
0.86
4.86
2.53
-0.23
-5.92
-0.78
-0.06
-0.2
-0.11
-0.39
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.439

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
