139207991
  -OEChem-08082409523D

 30 31  0     0  0  0  0  0  0999 V2000
    2.6294    1.2819    0.2379 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    2.2161   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    1.7221    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.6023    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -0.0715   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -1.1395    0.7408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   -0.0520   -1.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.2599   -0.8824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.6804    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.2137    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    0.6696   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -0.2746    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.2639    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.1921   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.7731    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -1.8856    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.2251   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -0.6378   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    0.2439   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8043    0.9655    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.2088    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.0141   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.6202    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.1707   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    0.4711   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -2.8439    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -1.5278   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -1.6786   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -0.5728   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4379    1.6057    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  3  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139207991

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
10
3
8
7
4
6
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.29
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.54
16 0.14
17 0.14
18 0.5
19 -0.2
2 -0.65
20 -0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
3 -0.65
30 0.18
4 -0.57
5 0.85
6 -0.71
7 -0.71
8 -0.73
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 5 6 7 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
084C253700000002

> <PUBCHEM_MMFF94_ENERGY>
34.3201

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15502375647222451262
10613725 11 18343021073663431091
10670039 82 15719663256538002742
11405975 8 18410293648778962955
11724838 91 9223219737493814354
11796584 16 18131634512462214575
11858739 19 17203612566550585727
12236239 1 17418089936041427175
12390115 104 17459179695769887829
12670546 56 18131633391422684537
12730499 353 16587746416924333458
12788726 201 16370996365457665421
12916748 109 15213019336471868735
13533116 47 18131911563754043530
13544592 145 18113334223738741106
13583140 156 17772185577070958547
13782708 43 17130980031907800031
13914758 101 17346323635982109427
14251732 16 7853564713218581989
14251758 9 18259990375097346497
14366163 111 15213020453527323550
14573314 32 18260263053580238101
14787075 74 9871742494998849991
15183329 4 18341331111464685725
15188451 53 15985104068160719478
15475509 8 17750241322230130277
15537594 2 15864066590091205499
15788980 27 17917994996917604639
17349148 13 15841551894399269949
17844677 252 18334582386403035277
18186145 218 17095794525018770717
18222031 100 15698007357100586168
18785283 64 10663231471776473227
19377110 9 8142084213314714309
19489759 90 16487258747044047899
19784866 240 18131638855032463438
200 152 18131912658917878479
20281389 69 18202563987034068153
20369508 70 17775000228333535128
20567600 234 11599710788266380779
20645477 70 18342172297762889710
20832881 197 18409729543236739738
21354914 88 18060137630720423206
22079108 93 8430309130372926381
221357 26 18113333094062258716
2215653 11 18333165068322175423
22224240 67 11311764065203898646
23402539 116 17846775205371346861
23536379 177 18273494581267961757
23559900 14 18261393407410591812
23569943 247 18043803191927617187
23590187 302 18113898269351720042
29717793 49 17917997169733278116
3004659 81 18060700597837791998
3009799 131 14045740396993719507
32948 21 18260546714505391781
3472631 163 13551771646767690846
4072396 5 15985104098204073413
4325135 7 8286196150379616227
449060 62 10809340036410900462
465052 167 18131636698806134278
495365 180 18339072808917650760
4990 188 17676485077211228738
5104073 3 15553598673083839555
5374978 207 14692569940076018194
59755656 215 18340770334696424039
59755656 520 18334576837848770427
633830 44 17677043667735992735
6913067 236 13686297959350626761
8988823 20 16271918320664580482
90127 26 17386291003605214513
960060 61 18187087260849627854
9971528 1 18409443725869205669

> <PUBCHEM_SHAPE_MULTIPOLES>
377.91
14.22
1.6
1.3
13.57
0.23
-0.13
-2.67
2.22
-1.8
-0.12
-0.3
0.1
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.243

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
