2813500
  -OEChem-09182619123D

 38 41  0     0  0  0  0  0  0999 V2000
   -4.1188    2.4375   -0.1234 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    1.5452   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.3650   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.6781   -0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.6903   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -0.1708   -0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    0.8111   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    1.9161    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    0.6700    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.0327   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.5008   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.5931   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -3.0667    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    0.3515   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.5064   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.1134    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    0.8403    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.8760   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -1.4780    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    0.4685    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -1.8501    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342   -0.8852    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    0.9894   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938    2.0727    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    2.8233    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820    0.7403    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.0055    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.5391   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -1.6344   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -3.1990    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -3.3217   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -3.6952    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -1.1814    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    2.6090   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -2.2517    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    1.2169    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020   -2.9005    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -1.1841    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2813500

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
5
12
7
10
6
8
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.2
11 -0.15
12 -0.09
13 0.26
14 0.69
15 0.06
17 0.04
18 -0.11
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
28 0.15
29 0.37
3 -0.71
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.31
5 -0.49
6 -0.49
7 -0.01
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
5 1 15 16 17 18 rings
5 3 4 10 11 12 rings
6 16 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7

> <PUBCHEM_CONFORMER_ID>
002AEE3C00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4836

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338792420931864336
10595046 47 18410293588390957859
10638233 991 15195285369530966464
10835480 77 18337946797294711797
10968037 39 18409730677730474279
11315181 36 18259705623176977461
11719270 70 18410569579301580290
12107183 9 17617379476724294147
12236239 1 18131635564723361757
12516196 113 18343302578198926409
12596602 18 17918000459636016178
12730499 353 18131072637004601166
13073987 5 18338237068189845001
13167823 11 18337108965091730751
13631057 29 18341611581382645611
14251718 22 18410575093316473041
14251732 16 18411982485337664952
14341114 176 18412269402306932565
14461889 52 18410290341786326138
14933364 13 18343304764558722136
15196674 1 18337674113709386743
15537594 2 17774999098345770750
15927050 60 17549824834149013492
17844677 252 18340495456283084068
17857418 61 18408041818921553591
1813 80 17023193682068685199
19377110 9 18186512198750536104
20511986 3 18113888334923721751
21150785 3 17775275084839645333
21267235 1 18335146427810893387
21315763 129 18334574642482555412
22224240 67 18335978757880842384
22896161 15 18411982498538980495
23559900 14 18410285952562013681
239999 70 18201444623772213566
300161 21 18261107452819648415
3004659 81 18188211996646506458
32027 91 17758386388257572950
3246875 12 18268988859948171168
335352 9 18410009937042403501
34797466 226 17775574147580884300
3545911 37 18411982464269036364
4073 2 18187372033807476971
4214541 1 18337392635023290733
4325135 7 18408324405941444204
4340502 62 18411135849306613998
5104073 3 18336829675899511384
542803 24 14333408947666469004
59682541 35 18339922740027576432
67856867 119 18188777274414310389
6913067 236 16805317795135228150

> <PUBCHEM_SHAPE_MULTIPOLES>
430.81
18.77
2.45
0.67
6.57
0.66
-0.03
-1.65
-2.23
-0.04
-0.05
0.26
-0.07
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.611

> <PUBCHEM_SHAPE_VOLUME>
240.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$