5352976
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.4977    0.9245   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.8843   -0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    0.6591    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.2098   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.6604   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.2712   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    0.6364    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.1602   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -1.1919    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -0.1121    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -0.1186   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -0.8732   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.0208    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.3983    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.5065    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.3852   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    2.1811   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -1.4416   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -0.5266   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.7144    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    0.4991    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.9102   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.3064   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652   -1.3734    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4822    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -2.1364    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.6795    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.4646   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -1.1954   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -1.7849    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -0.5837    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.2781    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.8870   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  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  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352976

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
226
110
192
100
157
53
27
5
151
23
2
142
91
21
232
69
24
239
58
19
109
256
39
210
209
225
54
134
8
147
40
248
17
125
47
213
124
44
11
218
237
138
234
150
191
136
26
187
154
143
115
49
67
6
254
149
200
29
238
164
135
224
141
34
15
60
89
231
255
207
190
212
9
55
176
130
215
171
165
144
104
83
168
158
68
133
177
33
258
221
163
185
43
180
63
167
246
198
120
220
211
13
152
101
98
20
233
102
214
153
128
241
249
85
146
137
175
145
48
156
243
4
247
52
208
236
206
245
162
84
3
194
170
223
242
183
202
127
106
57
45
80
182
95
62
99
82
139
50
113
96
203
61
88
70
35
160
74
108
244
32
97
25
107
193
205
174
148
94
240
169
118
111
132
260
261
87
73
66
112
41
196
90
117
217
93
77
259
204
78
72
230
257
253
18
252
75
195
119
140
129
7
12
219
227
81
250
178
114
37
131
59
228
188
159
76
28
56
229
121
42
16
235
30
179
126
173
92
65
216
10
38
105
251
181
172
201
103
51
71
184
123
86
116
189
14
155
161
79
222
22
46
64
186
199
31
166
197
122
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
4 0.06
6 0.66
7 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AE100000006E

>  <PUBCHEM_MMFF94_ENERGY>
7.7104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18334295379603367032
11401426 45 9007056863853751561
114248 4 18114180826765736256
117890 112 10879991354829126098
12714333 28 11097851904365790195
12815109 37 10087640399000006650
13288520 33 18113901572329250683
14123238 8 16805324379646984336
14123256 10 15502375638236838731
1420 363 18259988184131398802
14251718 22 18040436598748824816
14251731 8 17775565325617558436
14251732 16 18262238927879079240
14251764 18 15985099742938481929
14350574 20 18187365445701878976
14455015 7 18273500048318451838
15501527 24 16443069408793240382
17834072 33 17676492773618517548
19433438 15 12679170643940283345
19489759 90 10087638195681595397
200 152 15068339012520392045
20281389 69 12535631557097490203
20621476 66 13254803442507938907
20645477 56 11384117440622666321
20724930 69 12319740263166695221
20767249 213 10807933768996017298
20871999 31 15357689799921945991
21054139 6 16660363718389779034
21618674 57 15697997435815952322
22896161 15 18186805820227120632
2297311 6 18412270514534891132
23402539 116 8574425409391555200
23402655 69 12540689319190615643
23557571 272 13479124662524949422
42 15 17775567541604385789
42788 4 18411418397861436412
441001 317 8358263648401470071
542803 24 14549016589620286024
57003041 33 12757146878921102227
57583515 80 12684807810038273808
58051976 378 14851605453722443792
7062679 117 17386011684258870971

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
14.26
1.1
0.91
7.24
0.03
-0.04
4.59
-1.66
-1.1
-0.01
-0.15
0.05
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.822

>  <PUBCHEM_SHAPE_VOLUME>
161.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
