16296
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.2810    1.1640    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.1264    0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    0.6142    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.5351   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.1797   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.2885    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -1.6432   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -0.1044    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.0977    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.0986    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    0.9095   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -1.0923    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.9158   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.0850   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    1.6603    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    0.2276    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.9637   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5099   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731   -0.1077   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    0.2530   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    0.9106    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    2.3538    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -1.7935   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -2.0627    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -2.2235   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -1.8863    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.6919   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.8713    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    1.6981   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.0805   -0.8505 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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16296

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
6 0.28
8 0.63
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00003FA80000003B

>  <PUBCHEM_MMFF94_ENERGY>
31.5238

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18060697299830351235
11471102 20 17749113275208741852
11543360 7 18040432217987703973
12119455 92 15864065485720302787
12500047 106 14273747264821128552
12670546 177 18334011709481591583
13167823 11 18409729547616252087
13675066 3 13470689235154611561
13690532 89 18261392192061317898
13760787 5 18334582326057157033
14123255 352 7925642098513633551
14251717 144 18113901529068503858
14252887 29 14620797093695445516
14576447 43 18410571807640169854
14897335 6 18187090576558852056
14993402 34 18186809058384541988
15501527 24 18410015476278831132
17834072 33 18410857676737520652
17862501 102 18339074887449778362
18186145 218 16370727015452997681
18915474 69 18412260657727254679
200 152 18408324371592261697
20281475 54 18202283563617034395
20432913 95 14836125481212881039
20645477 56 14129068006306384193
20645477 70 17313387777535131994
20871999 31 18334284376144951357
212847 35 12107780804888320717
21634736 98 18198054979478018629
221490 88 18194402414730258379
231179 274 15647051577364263956
23402539 116 18412824655394233348
23402655 69 18187927240114055525
23557571 272 17059782091704340240
23590187 39 16343991316360331935
26918003 58 13830129473030845047
4028521 119 15430311421849866541
53428517 29 11746934304456511175
57096353 35 18335430066322272436
602551 16 16917057901864768887
633830 44 17095807620611497921
69090 78 18186522107155866922

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10
1.42
1
5.92
0.22
-0.07
2.19
-3.18
0.43
0.03
-0.01
-0.05
-1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.661

>  <PUBCHEM_SHAPE_VOLUME>
161.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
