108662
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.7328    0.4493   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -0.8562    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.1695    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -0.2321    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -0.4893    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    0.0514   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.8828   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410   -0.6627   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    1.4700   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.8677    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.1153   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.3147   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -1.6651    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.9493   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    0.6341    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.5116    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -1.3466   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.6702    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.6880   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.1551    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -1.6966    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.4799   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    1.9856   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    2.0722   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.3607    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    1.3235    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    0.5987   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  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 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108662

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
82
153
140
179
118
34
186
63
164
29
92
70
181
36
94
189
138
131
30
57
133
137
26
124
192
84
80
99
104
182
49
116
111
161
13
88
152
65
9
41
54
114
50
172
73
144
95
176
19
6
60
119
154
52
35
14
155
183
37
31
101
170
102
48
47
130
11
165
113
44
83
190
17
106
16
33
178
103
85
168
12
166
3
51
125
8
109
42
146
46
171
173
143
89
162
79
108
174
196
195
97
163
39
150
21
193
58
78
75
25
90
159
18
191
121
188
71
2
115
142
38
169
194
117
66
55
132
32
62
87
76
156
5
184
86
147
96
20
4
98
68
160
167
145
69
122
141
27
56
112
158
180
10
74
45
28
151
100
43
7
149
110
22
177
175
126
107
81
93
135
77
105
120
187
40
139
67
127
91
72
61
185
23
59
148
123
128
136
53
134
64
24
129
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.3
11 0.45
16 0.15
2 0.14
25 0.15
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.2
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
3 6 8 9 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001A87600000052

>  <PUBCHEM_MMFF94_ENERGY>
16.2894

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17821444660052225119
12162725 195 18342746212825748888
12932764 1 16588018052595250722
13081056 2 17821726139186870341
14123238 8 11386369239940570239
14252887 29 11527955564732384876
14445660 50 11602825700576056450
177051 138 11600015357445441068
17802600 8 18411696578413946120
17834076 25 15864072065831733126
18186145 218 17676479575305374974
190213 19 18413390951559603866
200 152 17988639692253504143
20432913 95 11815898976348396669
20645477 56 16950000327158713415
20645477 70 17677044634341550898
20671657 53 17418372519119901865
20871999 31 18129091398297304519
21119208 17 18413387635512528998
22485316 2 11815897851246319373
23402539 116 17632290155687754301
23402655 69 18410857681048364132
23557571 272 16558476296770728664
23559900 14 17988919016179515690
449060 50 13406795514768466442

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.51
1.11
0.87
0.6
0.2
0.04
0.58
-2.22
0.5
-0.06
-0.31
0.13
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.195

>  <PUBCHEM_SHAPE_VOLUME>
138.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
