120013
  -OEChem-10101915453D

 44 43  0     0  0  0  0  0  0999 V2000
   -3.6115   -0.2354   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4421   -0.5962   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -0.2241   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    0.5478    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    0.5611    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.2020   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -0.1977   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    0.5794    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.2294   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174    0.6287    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -1.5089    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    0.5403    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    0.4701    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -0.4143   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183    0.2806    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.1879    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.4298   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.5139   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    0.7668    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    1.5097   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    0.8206    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.4369   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.1605    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.4392   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    1.5258   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    0.8276    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -1.1734    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.5097   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121    1.5632   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268    0.0792   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    0.8824    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.2235    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -1.9961    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.3397    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    1.4681   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533    0.8020    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.7269    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496    1.3949   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626   -0.6897   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159   -1.3568    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    1.2067   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3523    0.5450    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3150   -0.1000    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4374   -0.8264   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
120013

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
12 0.28
13 0.28
15 0.27
2 -0.99
43 0.36
44 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
3 7 10 11 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001D4CD00000001

> <PUBCHEM_MMFF94_ENERGY>
5.0471

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273218612613476257
12091667 2 18040716966299284233
13533116 47 18339638946259422002
13885169 127 18259984843222004805
14123256 10 18410292510180015233
14251764 18 18272090487143434257
14251764 46 18410575088958046209
15716309 27 18343300366490936815
16120349 18 18334294323031369676
17834076 25 18410575084668379661
18006028 8 18341894095461834457
20281389 69 18342737416564272544
20621476 8 16008744702139805439
20735858 18 17275385395540312166
21130983 4 10375868584560102858
21315763 28 18410575089512317429
22224240 67 18408884053202418050
23035841 295 18343582945511651651
23521765 1 18341895194830628205
246663 6 17530969090400559883
28498 318 18187643583246342695
33532 11 18259701173058401522
33684 2 18410573985151451136
42788 4 18413389834699405716
59682541 35 17846777442263344219
59755656 520 18260542351362665471
67123 10 18410575110575417973
8209 1 18409730664497464669

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
26.67
0.94
0.65
16.45
0.17
0.01
3.19
0.67
-1.02
0.08
-0.19
0.02
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.498

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$