24755581
 OpenBabel05082101323D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -1.9023    0.3413   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.9259   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -0.2543    0.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6591    0.7536    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    1.6260    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -0.5780    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7664   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.5321   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -0.0846    0.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8296   -1.4556    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.7356    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    1.5401   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -0.9326   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.2264    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    1.4332    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    2.2432   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    2.3440    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.0800    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.3386    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    1.4711   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    0.2052   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.2688   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -2.0025    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.4250   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -0.8200    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -2.4790    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.0630   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679   -1.5169    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    1.5299    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.1059    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.1945    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    2.1594   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    2.1581   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    1.3184   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -1.6038   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  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
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  1  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24755581

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
12 0.28
13 0.45
2 -0.57
3 0.28
35 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
4 4 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0179BD7D000000D6

>  <PUBCHEM_MMFF94_ENERGY>
44.1543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18413394249777904650
10751810 167 17531250543132313550
10922523 26 18410570690974910285
11543360 7 13695869289611647979
12032990 46 18411704296042655707
12186901 62 17385999555851358855
12251169 10 15554451790452083674
12932764 1 18409725166723126058
13296908 3 18411133636839183464
15219456 202 18272080613361981760
15775835 57 16008749061236192420
16945 1 17894348908277071499
20201158 50 17988077790741705638
20279233 1 18342164562542418832
20281407 28 18261677068557142451
20645476 183 17385727958761579482
20645477 70 18118681252259625483
20711983 171 16153699878180735271
20715346 28 18341041982392244344
20871999 31 18114188522961983108
21061003 4 18273218607722585265
23402655 69 13334730245750710994
23526113 38 18057016108651270937
23532345 42 18410288138367499248
23557571 272 18187635955369107408
23559900 14 18338508630993797256
2748010 2 18411975849613186236
3082319 5 16008746905315519082
3286 77 17988363788424318043
369184 2 17275102846969457393
7364860 26 18194407916478337140
8030462 33 16226045604437068856

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.55
1.66
1.09
2.46
0.1
0.12
-2.56
-0.1
-0.6
-0.2
0.07
0.21
0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.025

>  <PUBCHEM_SHAPE_VOLUME>
159.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
