162030
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -1.7099   -2.6134   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    1.6911   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.4366    0.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6137   -0.7072    0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5674    0.6995   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -1.5561    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -0.6895   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.4795   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.6787    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -0.7481    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.2150    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.2210   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -1.3552   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    3.4670   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -0.8301   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1014    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -0.4092   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.2662   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    1.2528    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -2.4505    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.9461    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -0.6920   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -1.1081    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.5881    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    2.4672    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.0037    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.4420    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.4743   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    0.3608    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -2.0261    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -1.9513   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    3.2676    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.7683   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    4.2758    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -0.1870   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.6616   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.2511   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  6  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  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162030

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.45
14 0.06
2 -0.57
4 0.06
7 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
4 6 10 11 13 hydrophobe
5 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000278EE000000C2

>  <PUBCHEM_MMFF94_ENERGY>
28.3782

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18412824711297451415
10756046 5 18195517328131870127
12654903 92 18342176682576326174
13380535 220 18337945813683312563
14181834 199 17900803153016805676
14955137 171 18196963018424056249
14993402 34 18410851028212561823
15490181 8 17467347159439128233
15775835 57 18046636603089194800
1601671 61 18266177215442581769
16945 1 18199731618614495419
19868273 325 18408881806776045874
20645477 70 17906435981684086135
20723712 36 17911836542101776857
21524375 3 17180248803633503712
22802520 49 18271814479929584570
228727 97 17968664813320314786
22889148 1 17838867401025761366
23402539 116 18338782499441398338
23419403 2 16901515261413445937
23552423 10 17975675497127782411
23557571 272 18271516534127353058
23559900 14 17988638537936450106
2748010 2 18268408248524537955
3071541 250 18196093463534799371
535629 181 18262534644619209706
7364860 26 18053660562282066561
81228 2 18340478972177321690

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.5
3.1
1.3
3.19
2.45
0.14
-2.35
-1.6
-0.3
-0.64
0.51
-0.16
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.488

>  <PUBCHEM_SHAPE_VOLUME>
178.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
