86799
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -2.8068   -1.5906   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    1.3253    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    1.7977   -1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -0.7827   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1395    0.2461    0.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2832   -1.8218    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.4653   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.7972    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1541    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.3283   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.3680    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -1.2841   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    2.0203   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.5118   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    3.1201    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.3652   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.2031    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -2.5668   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997   -2.3882    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8904   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -2.4658   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.3427   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.5338    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.5119    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -1.9383    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -0.4635    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.0798   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.4399    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    0.0992    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -2.0796    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.7628   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.2655   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.1861   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -0.0338   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    2.7458    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    3.9361    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    3.4919   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  6  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86799

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
117
45
49
75
8
127
142
143
148
107
123
133
56
36
60
120
61
119
72
122
101
20
50
114
69
66
43
71
140
4
32
14
41
40
98
105
53
108
16
78
112
154
146
51
76
135
121
97
10
144
48
70
145
132
31
15
13
152
19
131
26
7
59
149
35
130
116
100
79
106
28
139
12
137
11
93
85
81
5
128
55
27
29
77
92
84
109
57
22
94
99
124
126
134
62
151
47
17
110
65
25
125
73
87
86
104
102
147
2
141
95
96
150
39
21
67
30
34
153
42
24
138
136
58
129
3
33
83
111
118
68
82
9
103
23
46
89
91
6
74
90
18
63
38
115
64
44
113
155
37
54
88
80

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.28
13 0.66
15 0.06
2 -0.43
3 -0.57
5 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
4 6 9 11 12 hydrophobe
6 1 4 5 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001530F00000075

>  <PUBCHEM_MMFF94_ENERGY>
39.2555

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18343023306540269806
10756046 5 18125428950771345167
11132069 177 18341041939495286618
11680986 33 17974856373523080067
14128692 85 18342452694613008291
14181834 199 17975671085826987332
14993402 34 18340764862712741015
15490181 8 17541093603242329001
15536298 74 18200592622039352856
15775835 57 18191876625988698954
1601671 61 18268150843009134761
16945 1 18339346492781410387
19868273 325 18337950091175418274
20645477 70 18051396655583737447
21041028 32 18268448952351744921
228727 97 18114750334918109754
22926399 37 17458921383013616982
23402539 116 18410289186651191046
23419403 2 15306286625921424895
23552423 10 18193541497072981627
23557571 272 18272081644528516946
2748010 2 18268407140312225153
3071541 250 18269276935877989979
3250762 1 17684943791857348234
353137 74 18114466643743425582
528862 383 18046048622071699227
7364860 26 18127689554830318816

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.03
2.68
1.17
2.26
2.21
0.01
-2.17
-1.48
0.28
-0.07
0.42
-0.16
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
569.249

>  <PUBCHEM_SHAPE_VOLUME>
171.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
