6441873
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    1.1474    1.3635    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.6881   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    2.1082    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    2.4889    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.9494   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.5720   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -1.8998    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -1.1017   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -1.6774    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.0596    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    0.5440   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.3636   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -1.4535    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -1.1337   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    1.8535    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    2.9730    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    2.8785   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    3.2853    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.9772   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.9662    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.3823   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.0348    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -1.0292   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -2.5008    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.1181    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.1820   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -1.2366   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.4995    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.3840    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.6883    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.9831    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.0240   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -1.1905   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.2772   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
6441873

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.29
11 0.71
12 0.14
19 0.15
2 -0.57
24 0.15
25 0.15
3 0.14
4 0.28
5 -0.29
6 -0.12
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00624B91000000B5

>  <PUBCHEM_MMFF94_ENERGY>
27.6971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17982717589898957093
14251711 518 17830173506887693411
14617773 55 18193834838886186194
14817 1 16020532858221857363
15279307 12 17833282925633906760
15375462 189 18410581664790379443
15775835 57 18339371751273113961
15852999 172 17398363800049488497
15881359 60 15393434196622030875
16945 1 18409162229570249474
20645477 70 17982433083124164079
20871998 184 17986117309758861269
23236772 104 18264214603775682985
23402539 116 18410853235984130990
2748010 2 17113543073526877552
2897 32 18117285756812189651
3323516 105 18046625874694088195
34934 24 18340201869672801913
63268167 104 18114176393689879087

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.32
2.46
1.44
0.54
0.96
0.01
-1.43
-1.35
-0.3
0.67
-0.42
-0.51
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.13

>  <PUBCHEM_SHAPE_VOLUME>
169.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
