161675
 OpenBabel05082101313D

 35 37  0  0  1  0  0  0  0  0999 V2000
    2.7273   -0.9207    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    0.7762   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -0.5884   -0.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3227    0.9079   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2133   -1.1288    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7120    1.0226    0.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6379    0.0348    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6446    0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3971   -1.1717   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    0.3167   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    1.6997    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.7343    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9529   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -0.0030   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -0.0822    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -1.0985   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.1887   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -2.0788    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    2.0424    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    0.2977    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -0.1300    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428   -1.4112    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -1.7016   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -1.6596   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    0.6278   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    0.5140   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    2.5855    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    2.0466   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    1.0413    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.7497    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -0.2749   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -1.9680   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -1.0778    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.1428    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    0.6543    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  1  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161675

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
16
123
51
76
14
71
105
118
50
25
126
5
24
26
107
121
81
32
35
43
22
98
103
49
55
129
69
113
110
100
130
102
13
53
21
85
80
54
52
108
36
128
97
73
6
12
78
116
86
56
60
112
64
47
94
9
40
77
115
45
33
124
84
17
8
39
59
99
46
70
57
58
30
72
42
125
41
93
117
120
68
87
67
44
101
2
92
109
61
31
4
7
111
34
23
90
66
114
38
48
75
91
11
29
10
88
122
83
3
89
15
95
119
79
74
65
82
20
106
37
62
63
127
28
96
27
19
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
14 0.66
15 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 4 8 11 12 rings
7 3 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0002778B00000010

>  <PUBCHEM_MMFF94_ENERGY>
50.0067

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.312

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261110789777115804
11132069 177 18342176657038475030
11401426 45 18411130338045681348
12403814 3 17967814933692150181
12932764 1 12607397750489104230
13024252 1 17095527275548607763
13214271 11 18201996625077945862
13296908 3 16056884602447959646
13581323 91 12031784772989622653
13675066 3 12757152376737671430
14004511 7 12107503732258421446
14911166 2 18409718561474751629
14943859 89 13551188888044661895
14993402 34 17917705803689478015
15309172 13 17775006777763223919
16945 1 18272937102802201833
18186145 218 16226051089310564422
190213 19 16702304550850077336
200 152 18186796985242152358
20279233 1 18060136531367050910
20871999 31 18334001801398104711
22094290 60 16271931501655441547
23402539 116 18260539018356533502
23557571 272 18272378529267721412
23559900 14 18338513028882578962
2748010 2 18123178267649013521
296302 2 18131634460837645395
305870 269 9511199442390806437
57812782 119 16877662357660827998
633830 44 11458423540018326114
7364860 26 17986103247972910145

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.63
1.35
1.03
7.36
0.16
0.09
-0.6
-0.51
-0.5
-0.05
-0.1
0.08
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.672

>  <PUBCHEM_SHAPE_VOLUME>
172.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
