518810
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    1.6702   -2.0878    0.2340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.1757    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -0.5096   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.3428   -0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5403    0.5584    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.1512    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    0.1460   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -0.7158    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    1.0906   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.2114   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    1.6742    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.3341   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.5797   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.6130    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.2182    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    1.1788    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.1480   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -0.8656   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.7376    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -0.7636   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.7876   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.0819    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    2.1173   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.8879    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    2.2537   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    1.8769    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665    1.9675   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518810

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
184
124
203
217
105
195
104
52
178
189
256
166
59
237
228
17
225
182
194
236
261
164
160
259
224
75
71
262
60
94
122
128
98
58
213
251
68
169
201
260
159
223
249
183
61
113
206
130
254
196
90
144
239
132
200
190
151
149
238
161
78
99
7
63
56
234
185
245
74
198
101
192
110
10
119
214
156
131
76
199
97
35
173
172
85
66
32
258
83
188
148
16
92
204
140
23
177
102
168
207
62
155
65
167
193
5
209
118
219
34
202
212
120
218
153
181
246
240
111
54
152
30
38
109
165
125
226
20
8
123
142
227
247
221
106
84
150
114
137
4
96
171
231
80
205
57
29
37
136
86
55
116
70
186
135
24
115
93
215
180
88
95
162
220
19
143
158
157
3
138
154
79
179
89
43
31
126
53
112
26
232
51
253
242
187
18
129
176
244
134
91
36
44
230
174
108
103
27
145
210
12
175
252
22
250
241
107
133
211
13
87
40
46
72
64
255
81
33
170
216
42
147
139
117
127
73
21
67
248
69
9
25
197
2
191
257
229
39
15
50
77
100
233
208
163
235
146
41
222
45
49
243
28
82
48
14
141
47
121
11
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.66
11 0.06
2 -0.43
24 0.18
3 -0.57
4 0.23
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0007EA9A0000007C

>  <PUBCHEM_MMFF94_ENERGY>
19.6074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17749108902557533560
114248 4 16415481584126357996
12032990 46 9367353626284570840
12251169 10 8430319056422077567
12346645 44 18409167701427019914
124424 183 13045938027921057863
12932764 1 17703497840465191691
13380535 76 18333452053731533122
13675066 3 13334734630790676040
14123255 52 18411417336809341970
14252887 29 11241961569546486448
14325111 11 18410855417637567715
14415576 193 18334863809623756868
14897335 6 18409448094162032506
14993402 34 16702301256430917188
15501527 24 18271798069027884103
18186145 218 17531815636411845067
18342897 14 12973602240055614222
20279233 1 16008750191155521659
20300324 65 18272650160406307549
20645464 45 16805328794810139307
20645477 56 18333450920313574545
20645477 70 18270401572848650742
20828058 44 7853575707812834644
20871999 31 17489297603865647461
21293036 1 17489588978172321198
21499 59 18409448106973009990
22485316 2 10879999034072278756
23402539 116 18272647957272642788
23402655 69 18272931579363762149
3248919 1 17603596213854687891
366044 4 18409449224197211434
42 15 11458421336641872924
449060 50 18187370925874316387
58051976 378 18410856598595669567
81539 233 18113618980598233258

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
9.29
1.59
0.74
1.18
0.46
0.02
-4.24
1.21
0.39
-0.11
-0.16
0.05
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.449

>  <PUBCHEM_SHAPE_VOLUME>
143.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
