60361929
  -OEChem-04242418223D

 36 38  0     1  0  0  0  0  0999 V2000
   -6.4771    0.7523   -1.7324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.3410   -1.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -1.1600   -2.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -1.9539   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.8959    2.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.2119    0.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.4748    1.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4585   -1.9394    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.2484   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.5262    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.2524   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.8294    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.2291   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.8110    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    2.5099   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.4495    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -0.1525    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -0.8345    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.8096   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.5547    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.0894   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    0.4073   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.3358    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.1635    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -2.6010    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829   -3.3109   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.9959   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    0.0698   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    2.0908    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.0046   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.8100    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    3.2725   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -1.5904    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.3864   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -1.0945    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    1.8465   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60361929

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.14
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 0.09
18 -0.15
19 -0.15
2 1.2
20 -0.15
21 -0.15
22 0.18
28 0.37
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.65
5 -0.57
6 -0.73
7 0.44
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03990CC900000001

> <PUBCHEM_MMFF94_ENERGY>
43.8905

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 15624560951544457518
10378564 45 18338508639104034981
10498660 4 17748826306800385949
10670039 82 16733827471824654221
10928967 22 15123504848418421231
11595378 159 14851877028810210253
12403259 415 18040443204445488635
12661589 4 14978809165511290397
12670546 177 18272369823453453767
12730499 353 18340214105791613178
12769317 202 18341327911340179776
13009979 54 16413813491817045098
13257819 101 18116430530635888252
13402501 40 18187642561018460644
13965767 371 14562812187636531166
14341114 328 13262683617091226925
14528608 73 18337943580664393741
14739800 52 16083354417543516636
15142526 21 12686817786098066302
15183329 4 15123511390155103521
15210252 30 17240772765303788028
15342816 4 15123785201981360001
15475509 84 12252720622580465622
15961568 22 17604148249917085028
16752209 62 15626231186910971139
17844677 252 18341335509669816117
18186145 218 18261394421286332433
20369508 70 18336262354149794058
20645477 70 18201447986077094794
20775530 9 15408668510024354382
21304303 282 16622607756682296384
221357 26 18411696552480722557
22149856 69 16805893876012033497
22289505 5 18410853265595643628
22393880 68 18333731329711530811
23557571 272 17750526246176427347
23559900 14 17458344096216930771
23596394 208 18410577270938712547
23598288 3 16628587738079032619
238 59 18272375316790225016
2838139 119 17680715019135664140
3004659 81 16057161722438978717
3060560 45 18413105044113723542
312423 11 17703801292710376537
312425 54 9367060130164242253
341906 21 16660362606145898017
3472631 163 16950564440774134797
34797466 226 18412259567496489277
46194498 28 18343299236819618941
495365 180 18334846221310686698
5104073 3 17313376791678844953
5281201 14 18341334413851736549
59682541 52 18129930201410469997
633830 44 18342742880178995283
7164475 11 17417542301994456152
7471813 234 17917150490399029096
7808743 9 17314800808943439132
960060 61 17704065205745226429

> <PUBCHEM_SHAPE_MULTIPOLES>
435.88
11.88
2.43
1.75
16.25
0.57
0.19
3.16
5.85
-3.78
-0.01
0.21
-0.38
2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.196

> <PUBCHEM_SHAPE_VOLUME>
243.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$