24516
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.5238   -0.1621   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -2.0660   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.0642    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -1.5189    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    0.0266    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.1966    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.4753   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.7811    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.6343   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -1.5066   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.5493   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.4748    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.5730   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    0.2499    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.7015    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -1.5364    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -2.0911    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.3714   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.5723    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.2850   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -3.2145    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    1.9061    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    2.0751   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.2170    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.6138   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.2138   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.6318    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    1.0374   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    2.5622   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    1.6206    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.4566    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.8745    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    1.0072   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    2.6169   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.1827   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24516

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
6 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
3 8 11 12 hydrophobe
5 3 4 5 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
00005FC4000000DE

>  <PUBCHEM_MMFF94_ENERGY>
18.7987

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13618510 140 18410858737283582952
14123250 116 18047483506268990220
14123255 52 18335137609336121668
14123260 362 17679030537277849236
14251764 38 17472707918897560161
15534591 1 18335706104197316782
15775835 57 18333730234447059732
17357990 137 18199182889149942178
17834069 17 18336837394161593771
17834072 14 11095602217834244090
19837323 101 18265902539103565234
20653085 51 18409456911977616234
20671657 1 18270394988937728506
21524375 3 18409445877921607858
22620623 9 17416963022743992295
22802520 49 17131834317280515688
23419403 2 17330900794410684490
23526113 38 15339111351673309802
23557571 272 17415543574786256890
430814 3 18410572872918490914
44154327 71 18338230466857077877
81539 233 18187083910279167117
85463 6 8934449445604738444

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.22
2.43
1.3
1.38
0.92
-0.28
-5.73
1.22
0.29
0.29
-0.08
0.03
-1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.92

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
