61098
 OpenBabel05082101303D

 37 36  0  0  1  0  0  0  0  0999 V2000
   -1.5607    0.2721   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -1.6020    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.5161    0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5779    1.3312   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    1.6877    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    1.3410    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.8369    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    0.4482    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -0.1964    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.4621   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725    0.3676   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -1.7541   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.4355    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    0.3176   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.0055    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.8119   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    2.2664   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    2.2650    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.3552   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    2.2567    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.7906    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    1.6242    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -1.0869    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.0694    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.4297   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.2100   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.6915    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.5961   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2510    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -2.2579   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -1.7600    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -0.5000   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.1060   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    0.7018   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    0.1372    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963    0.6390    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -1.0388    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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>
61098

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
119
78
146
185
161
225
193
5
218
182
85
16
42
71
181
11
145
137
104
21
28
117
174
190
180
187
86
156
70
56
120
133
37
172
63
173
66
54
222
10
92
147
13
184
108
206
69
116
165
126
213
148
197
1
129
124
150
91
155
50
169
103
15
29
177
96
168
131
157
144
64
30
200
121
217
12
110
9
58
43
17
65
175
125
122
139
196
94
95
160
192
18
183
33
80
203
162
57
151
163
27
99
62
214
191
55
138
68
48
142
101
227
130
22
209
49
75
100
60
194
195
199
127
14
36
143
208
23
115
202
205
107
4
154
186
123
90
41
35
136
176
74
53
224
72
171
204
77
211
52
198
166
128
135
8
219
83
105
111
45
158
98
97
51
140
24
31
82
118
76
201
113
226
3
189
79
159
84
19
178
7
93
153
20
87
221
89
59
61
109
207
38
106
164
179
212
167
47
134
26
6
216
81
220
170
112
40
102
132
73
67
152
88
188
25
32
210
149
39
114
223
44
215
141
34
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 0.06
12 -0.3
13 0.14
14 0.14
2 -0.57
23 0.15
24 0.15
27 0.15
28 0.15
3 0.42
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 9 13 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000EEAA0000004E

>  <PUBCHEM_MMFF94_ENERGY>
41.7296

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342166799994033583
10130415 120 18059855099329619785
11132069 177 18410281528043695546
11769659 78 18341322400717277438
12032990 46 18334011700648868619
12932764 1 17241025700311882385
13571099 22 18343017838988938008
13675066 3 18131064978497559841
13690532 89 18409164390028275306
13760787 5 18259980483160098134
14115302 16 18341054111643625869
14993402 34 18334863826819482740
15536298 74 18272083954719879032
15775835 57 18113900481048926478
16945 1 18188750825873195665
17834072 8 18342455937403130677
18186145 218 18339635741332727421
18511873 20 18272647986878308933
18522853 295 18410575080748049790
200 152 18201995521276657842
20281475 54 18334009523042557246
20645476 183 17895766226189646414
20645477 70 18343301491830384302
22713019 99 18202007624906097814
23402539 116 16917343719670677989
23463225 33 18335698304689772506
23557571 272 15769508542320084009
23559900 14 18130505344765598592
2748010 2 18122338244664727520
3286 77 18130497549251821538
522135 26 18259703406593869244
53655031 270 18201719526963073161
537710 114 18408887321756621062
57812782 119 17203326715197398456

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.26
1.65
1.01
2.15
0.18
-0.03
1.4
-0.35
-0.57
0.16
-0.26
-0.18
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
571.172

>  <PUBCHEM_SHAPE_VOLUME>
180.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
