13206366
  -OEChem-10101915293D

 31 32  0     0  0  0  0  0  0999 V2000
    3.2717    0.0742    2.2466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    2.4009   -2.3199 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    2.9130    1.0290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.0867   -1.2664 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -4.1867   -0.7331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.8344   -2.0487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    0.6889    1.7523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.6514    0.0574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.1854   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -2.3476   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -3.7910    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -1.2689    1.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.0208    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.5411   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.7522    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    1.7928   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    2.0040    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.5244   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -2.8193    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    0.0049   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -0.6990   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.9150    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.4873   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    1.1267    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.4256    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.3775    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -1.9222   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -3.0208    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.4984    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -1.0335   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.8411    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13206366

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
27
24
16
44
14
12
37
31
42
39
33
9
35
5
13
18
41
43
11
15
21
38
45
17
25
32
29
40
22
36
23
20
26
3
28
10
8
4
19
7
6
30
34
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.65
11 -0.65
12 -0.76
13 0.2
14 0.08
15 0.18
16 0.18
17 0.18
18 0.18
19 0.4
2 -0.18
20 0.08
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.42
29 0.15
3 -0.18
30 0.15
31 0.15
4 -0.18
5 -0.29
6 -0.18
7 -0.18
8 1.33
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 11 acceptor
1 12 donor
1 9 acceptor
6 13 14 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00C9835E00000001

> <PUBCHEM_MMFF94_ENERGY>
75.5437

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18408035221577649386
11640471 11 18270408312148034565
12236239 1 18268704099005130125
12422481 6 17982981524546405354
12553582 1 18191302667813195022
12714826 92 17687186383255863014
12788726 201 17258780846026711454
14739800 52 17418083330461062465
14787075 74 17409911953495923397
16114785 44 13967449460652723866
16945 1 17604416522491121016
17138139 8 17335590477954814879
17980427 26 17058052676584516392
1813 80 18192154802298884914
20600515 1 16153698813176896413
20691752 17 18334849524446895230
20739085 24 18334008398215228672
21033648 29 16983475873599994243
21033650 10 17413339066679041984
21049683 271 18190765058372165446
21756936 100 17833850629995507036
22182313 1 18049698751826352910
2255824 54 18411149021285495703
23558518 356 18126288789991215638
23559900 14 18115890550283077747
23566358 27 18411428318961953911
25147074 1 17917986179708676319
2748010 2 17904733645467464324
3380486 145 18121191239288793860
352729 6 17905597053921449194
4340502 62 18189346817864717435
4409770 3 17112691493291844550
474 4 18337112392407015777
59755656 520 17829624098845337508
6287921 2 18342168968978755394
633830 44 18198633309393244869
7097593 13 18200869587258094291
7364860 26 18341901761819728121

> <PUBCHEM_SHAPE_MULTIPOLES>
508.84
8.06
4.91
1.95
9.75
2.68
-0.2
-0.99
4.19
-7.38
-1.84
0.5
-0.64
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.265

> <PUBCHEM_SHAPE_VOLUME>
307.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$