61412
 OpenBabel05082101303D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.6634   -0.4439   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.2055    1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -1.1235   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.7411   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -2.0022    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.8443   -1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -1.3655    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.5588   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -1.1818    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    0.5566   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -0.5461    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.9542    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    2.3929    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    0.1157   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781    1.5959   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    2.2798   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.9892   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.1383    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -2.7137   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -1.9391    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -2.9939    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -2.1463    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -1.3280   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.7537   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271   -2.0004    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.3974    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.1074   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    1.1198   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -2.1555   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -0.5217   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.0798   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -0.0265    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    2.6391   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    3.4140    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.7489    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -0.3395   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   -0.1399    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    2.1465    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    3.3575   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536    1.7830   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61412

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
166
155
19
34
238
7
98
90
72
218
44
126
69
111
121
156
104
24
206
83
101
57
96
38
165
125
145
52
63
181
48
21
229
26
128
168
108
9
78
20
215
118
237
28
32
132
198
94
81
16
173
150
140
163
114
45
225
100
77
84
117
169
116
194
226
70
71
228
64
75
15
161
167
27
14
182
50
122
87
136
196
195
222
212
107
133
190
250
207
199
243
160
68
4
172
186
204
17
241
56
22
157
179
76
115
170
2
59
164
178
25
103
209
65
123
95
85
177
184
47
154
92
180
51
230
211
119
102
58
188
127
67
227
89
79
224
37
113
146
74
97
23
148
86
142
129
33
248
246
106
105
202
240
55
6
231
61
175
249
159
152
192
12
3
80
171
162
93
247
149
112
232
130
88
35
82
174
205
11
131
200
46
39
223
10
239
214
220
176
210
91
208
8
203
141
187
189
144
244
99
41
62
151
245
5
143
183
60
134
43
193
242
234
73
18
53
235
216
110
120
219
30
201
29
49
135
66
221
54
147
36
137
40
217
185
31
191
236
197
124
13
213
153
139
109
158
42
233
138

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.66
12 -0.29
13 -0.3
14 0.42
15 -0.29
16 -0.3
2 -0.57
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
40 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000EFE40000009B

>  <PUBCHEM_MMFF94_ENERGY>
9.3332

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 11383822796997028081
10692045 39 17386555878528019650
11069576 57 15697167210205620118
11543360 7 17131843070424325934
12633257 1 15864077580612108575
12769317 202 18060134366993762416
13103583 49 15574711439271878064
13551218 46 8574417739129032201
14187579 7 18059575724745560649
1420 369 11023814064322078039
14251732 14 12175624014081202944
14251757 5 15410321303539300812
14251764 30 9583253755205881344
14251764 38 18121215656378559100
14455015 7 8502658103566279830
14739800 52 18188475900674379609
15342816 4 12895075076945909614
193927 3 9871747988019369639
19782 4 18335706078433054154
20871999 31 15626231207937856159
212916 134 17749389299476731098
21315763 76 17703789236943035016
21388113 180 18268989967733858984
21475661 188 18337388352862022096
21968339 14 17846775192380806928
22765269 38 18272364317516396336
23016692 55 12535632678162750755
23559900 14 17968388861930607198
23590187 173 18334299760132398910
25122255 55 10087632715731009445
2838139 119 18412255142794015876
2916195 48 18408322215618912371
341906 21 18040722514821965938
34797466 226 17917715699531602471
5104073 3 17096092377338634961
960060 61 15697997414145677287

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
14.54
2.59
1.57
7.04
1.1
-0.05
12.63
2.34
-1.14
-0.37
-0.92
0.19
3.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.527

>  <PUBCHEM_SHAPE_VOLUME>
198.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
