22597324
  -OEChem-04262415313D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.5084    3.2229   -0.0103 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.2058    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -1.1949    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.2389    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    0.8328    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    0.8453   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -0.5734    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -1.6180   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -0.9998   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.5073    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -0.5355   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.4956    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645   -1.5579   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    1.4420    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    3.5841   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.0901   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    0.0384    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.2570   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -2.2753    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.2175    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702   -0.3838    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -1.7836   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -0.3699   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    0.0957    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.1073   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -2.2069    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -2.1951   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -2.2072    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2381   -1.0580   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    4.6684   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    3.1704   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    3.1812    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22597324

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
20
57
64
12
24
42
63
47
38
33
25
58
48
37
26
28
29
41
36
40
46
65
62
21
45
44
2
17
13
52
14
11
59
35
61
9
31
55
7
27
32
49
34
3
39
56
8
22
60
16
54
15
6
19
43
50
53
23
30
10
5
4
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.72
11 0.37
12 0.72
14 0.72
15 0.23
2 -0.87
20 0.4
26 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 donor
1 3 donor
1 9 hydrophobe
4 2 4 5 10 cation
4 3 4 6 12 cation
6 4 5 6 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0158CECC00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2804

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.565

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17916298519079450703
10989021 7 18411418436046916552
11265709 11 18410859853884993345
11680986 33 18119251915757773091
12032990 46 18410855460339418235
12841375 25 18410572898535281261
13740256 8 18335706091376290211
13862211 1 18410851066562085303
14178000 29 18342737455134458807
15042514 8 18122344575404395344
167882 2 18120375612072534341
1813 80 18200890516396344687
18222031 100 18341880918502118363
187816 3 17967254186793480427
200 152 18186519882315639990
20510252 161 18269273457181236370
20645477 70 18192139620127615695
20671657 1 18196376046686775981
20671657 53 18411986879458460925
20871999 31 18188766150321867269
21029758 11 18409448089544876601
21029758 27 18410295813115406487
21041028 32 18341896303264974133
21267235 1 18410582785566366567
21296965 67 18411417302022303241
21339142 36 18336819793380411373
21426921 1 18194402195744967868
221490 88 18119253019828644803
2297311 6 18341903944238394030
23352939 185 18272377494486727256
23402539 116 18342170033993507799
23419403 2 18116692153688181748
23557571 272 18199756860411477102
23558518 356 17901960638271684498
2748010 2 18267844168916044381
3071541 12 18194404622185498057
3071541 250 18410015476215683316
3071541 37 18047475805307959573
3250762 1 17684378638538276995
4463277 17 18410576180170026179
68521 5 18337391530652264740
7364860 26 18195528314320856017
81228 2 18196108654443598985

> <PUBCHEM_SHAPE_MULTIPOLES>
287.64
9.18
3.37
0.6
2.17
4.91
0
-9.24
-0.17
0.45
-0.02
0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.636

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$