877369
 OpenBabel05082101313D

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.2035   -3.5049   -0.1856 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -2.8494   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.1114   -1.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -0.8658    0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.9834    0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.0301   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.9887   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.3965    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    0.0904    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    1.0834   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -2.1862   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.2974    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -0.5908    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.3657   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.6791   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    2.3215   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    1.0768    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -0.1920    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.6106    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.7645   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -2.1741    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    2.9839    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    2.3744    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791    0.4945    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779    1.4709   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.2368   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -1.9147   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -2.5822   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -1.3568    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    2.1248   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.9151   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    2.7925   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    0.6119    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -1.7882    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -3.3192    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -0.9513    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -0.5719    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824    2.5315   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    3.9923    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    2.9145    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5449    0.2665    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647    2.0050   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
877369

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
30
117
100
32
92
120
102
115
42
89
75
4
43
69
91
98
24
59
62
107
27
80
63
88
5
57
116
18
105
50
31
53
94
7
49
1
65
28
26
109
45
37
70
101
82
2
90
99
73
11
16
29
112
17
66
86
118
110
9
104
34
74
114
13
52
20
119
103
10
14
72
21
83
96
106
41
46
76
38
23
12
84
85
58
113
47
79
48
33
111
19
8
6
15
55
67
87
71
54
81
78
36
68
25
39
77
44
61
108
35
22
51
64
93
56
97
60
40
95

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.46
11 0.41
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.29
2 -0.57
20 -0.15
21 0.57
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.27
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.15
7 0.01
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 5 donor
3 3 4 7 cation
5 3 4 6 7 8 rings
6 6 8 16 17 22 23 rings
6 9 10 12 13 14 15 rings
6 9 10 18 20 24 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
000D633900000075

>  <PUBCHEM_MMFF94_ENERGY>
85.6541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.732

>  <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 10303819778120864668
11112241 14 18129936896853215841
11211813 74 18265048043303903565
12166972 35 18056475046094095194
12422481 6 17385718071963077357
12633257 1 15285360647612364482
12730499 353 18412270523098490866
12769317 202 18343579651166228000
12925494 130 17973436603918539229
13034934 17 18263093248160784011
13402501 40 18334295374665243764
13773456 73 18261105275065650842
13955234 65 18265335006172671763
13965767 371 17968083253669271414
14170010 4 18272369712407172846
14294032 229 18126569161361979234
14461889 52 18187091684845557651
14468879 13 18261119611798457794
14528608 73 18412265000297971527
15183329 4 15339120139498514929
17349148 13 12901556702328450531
17844677 252 18195815072602901089
1813 80 15266766725219020883
18222031 100 7997971279843325528
1979834 28 18260834790894601772
21033648 29 18268142236205910200
21304303 282 17557114480525023694
21365058 113 17769109946922946254
21388113 180 18409728486612065652
21792934 111 17314507033918935821
22149856 69 18190484726568568257
23559900 14 17751367179346178675
3246875 12 18337674243049120163
34797466 226 18201725007900583583
43658 37 18412545405437597622
44317340 157 18272093760430974007
5104073 3 17969509208670933985
5109719 28 18261686951773230673
56633871 153 12107775337379785264
57091435 61 18409730642664211545
57124632 79 18409161091857622626
7808743 9 18118972636010653372
7970288 3 9295022257851667944
960060 61 14333408956245802304
9849439 229 18263363749680376956

>  <PUBCHEM_SHAPE_MULTIPOLES>
497.53
15.6
3.53
1.36
14.48
1.81
0.04
-12.87
1.9
-4.98
-0.24
-0.88
-0.18
1.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1087.132

>  <PUBCHEM_SHAPE_VOLUME>
270.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
