82694
 OpenBabel05082101303D

 37 36  0  0  0  0  0  0  0  0999 V2000
    3.2232    0.2216   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    0.8448    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -0.7856    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.3699   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -2.1396   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.7212    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -3.2956    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    2.9116   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -3.2748   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    2.8963    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -2.0714   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.0880    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.0926    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    1.3741    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    2.2228   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -0.5850   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.7180    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.3384   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.2386    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -2.2023   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -2.2399    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.7425    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    1.8402   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -3.2665    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -4.2423   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    2.9411   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    3.8347   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -3.3390   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -4.1642   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    2.7969    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.0786   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    3.8318    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.9772    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    1.0165    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    3.0907   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    1.6387   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    2.5727   -1.4561 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 13  2  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 14 15  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>
82694

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
166
91
48
161
66
27
142
110
160
78
88
58
151
144
79
87
111
181
81
28
102
133
116
10
33
168
86
92
37
177
4
117
176
122
71
167
141
14
128
20
179
65
180
26
109
35
95
11
61
2
101
24
60
175
138
3
47
134
165
108
162
182
16
19
23
59
136
126
22
6
99
54
5
93
137
100
8
178
119
75
106
52
7
83
155
36
12
125
115
62
156
135
76
9
113
82
107
42
80
94
90
98
132
169
139
158
172
153
85
50
18
121
129
74
49
112
104
44
124
73
159
32
146
147
174
40
15
96
39
13
89
164
145
29
143
118
69
140
41
21
130
46
152
67
123
34
31
171
170
55
131
77
30
150
148
84
103
63
149
17
72
43
56
53
127
45
154
114
157
173
57
25
97
70
163
105
64
51
38
68

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
11 -0.2
12 -0.1
13 0.83
14 0.28
2 -0.57
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <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>
00014306000000A6

>  <PUBCHEM_MMFF94_ENERGY>
14.0109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18265325303677142559
12173636 292 18411693326680266852
14123255 52 18338237063763275181
17134986 127 18266180526181469382
17834072 32 18409451353883954652
18785283 64 17977111158702740649
20621476 13 17686327681955049541
20671657 1 17979920406447981359
21524375 3 18269541772157092903
2255824 54 17836362653619213039
23558518 356 18336535028596635779
23590187 32 18409731763629427293
23590187 85 18265898136450623110
44154327 71 18265333915261293821
5939293 188 17617371780180316039

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.32
4.73
0.87
3.34
1.54
-0.05
-9.11
0.76
-3.46
0.64
0.48
-0.25
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.272

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
