814607
  -OEChem-04172423543D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.4310   -2.3662    1.1516 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.7709    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    0.8651   -0.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -0.0167    0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.5717   -0.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -1.7866    0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    1.7790    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.4488    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.6550    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.7796    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.3676    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959    1.7663    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    1.3110    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -3.6576   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    0.6885   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.7660   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    0.5635    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.5417   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -4.6832    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -3.0251   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    1.0559   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.0342   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    2.2913   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    1.5934    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.1787    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -4.1693    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    2.6844   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.1979   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -2.4880   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -1.5348   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -0.3809    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    3.1650    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -4.2341   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -5.4828   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -5.1519    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.4467   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -2.3752   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -3.8083   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    0.4818   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    4.0009   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    2.6767   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
814607

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.4
11 0.24
12 0.71
13 -0.14
14 0.23
15 0.69
16 0.3
17 -0.15
18 -0.15
2 -0.57
21 -0.15
22 -0.15
23 -0.15
27 0.37
3 -0.57
31 0.15
32 0.15
39 0.15
4 0.05
40 0.15
41 0.15
5 -0.42
6 -0.57
7 -0.49
8 -0.24
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 7 donor
3 14 19 20 hydrophobe
3 4 6 11 cation
5 4 6 8 9 11 rings
6 13 17 18 21 22 23 rings
6 5 7 8 9 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000C6E0F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.9605

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17386846106500996765
11045515 52 17832989721128306527
11578080 2 16915370246005484955
12730499 353 18044381526622307313
12788726 201 18116145756528325227
13149001 5 18202278130262138256
13583140 156 17023199210066602544
13690498 29 18122937414748075310
13965767 371 12685927005886685829
15210252 30 17611719573475366887
17357779 13 17766266957782362135
17492 54 18262502785190066407
1813 80 17547879776055885191
20600515 1 16740836059477084082
20775438 99 17768210804203661663
21304303 282 17831813071813456847
21344244 181 18130796598966332239
21524375 3 18187927209933006099
21641784 216 17757005762556433756
22182313 1 17915456323469641912
22393880 68 18193547870562018509
23114952 82 17396135738588698269
238 59 18120354494245457989
26353 1 17693083480885683383
2748010 2 18052255394938006736
3060560 45 18192701255113889997
3380486 145 18049459324342568337
57262259 84 18194970874878975911
58779409 54 18340205297267265568
7164475 11 18120096332266788398
7237137 82 18122648281828481076
81228 2 17976260462988514107

> <PUBCHEM_SHAPE_MULTIPOLES>
445.52
6.88
5.03
1.29
4.05
5.55
0.04
-3.83
3.32
-4.22
0.68
-0.42
0
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.318

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$