71396131
 OpenBabel05082101323D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.4966   -1.4845    0.1500 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.3838   -0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.1979   -0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0043   -0.5180   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4928    0.9740    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.7924    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -1.3025    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.9086    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    1.5543    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    0.0620   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.0111   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047   -0.5441   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.7373    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.7694    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    0.1279   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.5099   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.6926    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.7799    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.7948   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.9098    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.0710    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -2.3858    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.5852    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    1.0732   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.1569   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    0.0439   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.3116   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -1.5439   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    0.0817   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -0.6238    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.7281    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -2.8497    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566   -1.5650   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288   -1.4696    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
71396131

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
13 0.5
2 -0.57
23 0.15
3 0.23
31 0.06
4 0.37
5 0.14
8 -0.12
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 1 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
04416B230000005D

>  <PUBCHEM_MMFF94_ENERGY>
24.1232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18410857638214754980
11471102 20 18410572907146347391
11680986 33 18337396057938165578
11806522 49 18342457019734616202
13571099 22 18411701019293669849
13690532 89 18411981325749476394
13760787 5 18342179990449944465
13862211 1 18341326699895768254
14115302 16 18041289819582633774
14251717 144 18413669127885464543
14911166 2 18335140868973530635
14993402 34 18337114475566329102
15219456 202 18188214324613369427
15536298 74 18272367594301915728
16945 1 18337122176210407026
17834072 8 18338790114534270429
18186145 218 18113609102088679671
200 152 18201716228496871843
20388580 30 18412548691255955486
20612939 158 18408887352027276437
20645477 70 18411981386258820319
20671657 53 18337112267720699228
21029758 11 18342455911506498912
21267235 1 18342464716005306863
21501502 16 18342468014740689457
21501925 9 18343862204089922554
22112679 90 17774460303330737217
221490 88 18263932196886508315
23402539 116 18201149936716282399
23402655 69 18271801355173802461
23419403 2 17913739822420359992
23532345 12 18201442432858422153
23557571 272 16773524265224392354
23559900 14 18410009966294784642
25147074 1 18200049372874442025
2748010 2 17261030438148176201
3071541 37 18336832016883858716
5104073 3 18343587373944785603
633830 44 18041268946674194551
7364860 26 18272087249234186192

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.09
8.81
2.12
0.81
6.91
0.84
-0.01
-4.11
1.5
-2.22
0.05
-0.01
0.17
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.292

>  <PUBCHEM_SHAPE_VOLUME>
176.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
