522404
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.8924   -1.2285   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.5139   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891   -0.9141   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.5292    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -0.7403   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -1.0586   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    1.7322   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    0.3984    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.6849    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.2394    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.3668   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    0.1444   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    1.4357   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    0.6918    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.5855    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.6423   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.3122   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -2.0163   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.6555    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.7103   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    1.8114   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.8350    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.9834    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -0.6283    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -0.5980    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -1.7223    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    1.2773    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    0.0000    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.2402   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.8857   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    2.1244   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
522404

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.06
11 0.66
12 0.45
13 0.06
2 -0.57
3 -0.57
6 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0007F8A4000000B1

>  <PUBCHEM_MMFF94_ENERGY>
21.9683

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 14851607682573125847
10799339 124 14418121890464765245
11615756 56 18187364324451969613
12162725 195 18334576849657447297
12500047 106 17530969089799543618
12932764 1 18337401435115959099
14144814 61 14417858050613280819
15775835 57 17346599703220714248
18186145 218 18271534099947624319
18915474 69 14548723032705737381
20281407 28 11024109854134609705
21639500 275 17988919015541608288
22096605 113 18342739658362724864
23402655 69 17346320362389134136
23557571 272 18413393125029392037
25610 137 17203610423615184091
3248919 1 17418096460149640023
53428517 58 18272650181785945167
57812782 119 17632576028578977376
6333272 397 18262520410865397867

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.84
1.39
1.28
2.74
0.34
-0.35
1.34
0.69
-0.33
0.33
-0.22
0.02
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.229

>  <PUBCHEM_SHAPE_VOLUME>
154.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
