1151816
 OpenBabel05082101313D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.4060    0.9037   -1.3030 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.3629   -1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    1.9439   -2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908   -1.8208   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.5575    1.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.5579    0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -0.2304    0.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -0.3211    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -1.3529   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977    0.5417    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.3887   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -0.2279    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -2.3219   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -0.2380    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    2.3306   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    0.6865    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380   -1.6652   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -0.9669   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    0.5665   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.3444   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.2180    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.6109   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    0.9513    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    0.0368    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -1.1087    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264   -1.1109    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -0.8450    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -0.9224   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -2.0268    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    0.9967   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.3594    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    2.0547   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    0.8206   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.9309    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -0.8055    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -2.7996    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -3.1269   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628    0.4615    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518   -0.9497    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    2.9354   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    3.0389    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.3299    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.0555    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -0.9541   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -2.4333   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8744   -1.7056    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   -0.2576   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.8511   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    1.9855    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.3295   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    1.4736    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554    0.2821    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7879   -1.4541    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -1.7833    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455   -0.1019    1.2479 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  6  1  0  0  0  0
  1 19  1  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1151816

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
70
94
91
82
81
31
88
11
45
51
37
57
18
98
29
97
86
67
100
16
25
28
60
42
80
36
23
74
96
34
64
35
12
47
63
62
89
56
9
65
7
95
33
92
69
27
59
30
19
99
26
24
32
68
71
49
44
17
50
48
84
101
8
87
40
58
93
46
75
83
72
13
73
20
6
79
53
10
90
61
43
78
54
39
38
14
66
15
76
4
41
3
2
85
21
22
5
52
55

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.45
11 0.27
12 0.27
15 0.36
16 0.36
19 -0.01
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.12
25 0.57
26 0.06
3 -0.65
4 -0.57
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.37
6 -0.85
7 -0.55
8 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
6 19 20 21 22 23 24 rings
6 5 6 11 12 15 16 rings
7 8 9 10 13 14 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0011934800000046

>  <PUBCHEM_MMFF94_ENERGY>
70.5989

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16056881355573997057
10299344 5 18060139847176755466
10692045 39 14404913440306139132
11089746 13 8286195068385545672
11961588 58 11819277767312598049
12011746 2 16515399686110109737
12236239 1 18273496783932596488
12516196 113 18408884031680050512
12596602 18 17703791401042095442
12633257 1 16845572063048508041
12778500 126 16487256573769581818
12895836 83 8070028853203112585
13150687 139 12396299227855121064
13533116 47 18341332287858801481
13540713 4 15359692118002697753
13540713 5 15409180023603113665
13668630 136 18187082871424641363
13673619 4 18113898269104255165
13685833 64 18411138034658867338
13690498 29 17967526848860803333
14028597 1 15625953001531868059
14123256 10 14779548984749877091
14123256 34 18260833704689667355
14251764 18 16988559125838893015
14251764 30 18335983086343187530
14341114 176 18131069333320052243
14556957 393 15791738446919870638
14767858 380 15647053763349663035
15238133 3 12751228238531917378
15301273 46 18412824655826613573
16994733 274 10159710079677617287
17492 54 13912615939379984046
1813 80 18114185207163263660
18222031 100 17530963596504684201
18335252 114 10737281368314929946
18335252 98 18411139122245864290
19784866 240 17967536796548418057
20554085 129 11383832636555730484
20567600 254 11312057655782184957
20715895 44 9007051370928566990
21033648 29 12679454309534697164
21150785 3 14562530691511758699
21267235 1 18410577283755075352
21298829 104 8718835305618883075
21304304 249 18342460361478220319
21344244 181 18410862036568170106
21403212 168 14548739482498734405
21424621 283 10663828485462860327
21774942 28 11819259045698212006
21987483 16 16268243921116088119
22224240 67 13542463163930441217
22950370 63 18273213059062597512
23559900 14 14924237083409486605
23569943 247 18049445834056552770
2838139 119 7925909279200970474
3009799 131 12973887013567110518
33382 64 18202281373479359418
3737641 26 18126284147680344070
4325135 7 14201116808330057394
437815 12 18186801387874015069
445580 126 13182746935724399379
46194498 28 18040713684559467284
465052 167 18343024406035943485
5104073 3 16557927619336425627
5385378 56 13614252455287142772
54039377 194 17560243493502684046
57724786 102 13110377114570076314
7226269 152 13470683737554554258
999808 66 18411706499983786939

>  <PUBCHEM_SHAPE_MULTIPOLES>
506.37
19.8
1.95
1.5
10.69
0
-0.41
13.76
5.05
-0.91
-0.44
0.31
-0.24
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1037.117

>  <PUBCHEM_SHAPE_VOLUME>
290.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
