15571
 OpenBabel05082101303D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.8620   -1.1326   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.9015    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    0.3802   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.4472    0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3823   -0.4474   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    0.2666   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.3120    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7511    0.2352   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.0788    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    0.9171   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.5215   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.2761    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -1.1946    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -0.9586    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.0511   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -1.4799   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.3086    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.2311    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -0.5656    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.7584   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.7967   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4523   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.8076    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    1.9762   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.8865   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.5490   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -0.3503   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.8159    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.4083    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -1.5570    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -1.3492   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.8109    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    0.2194   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  1  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  1  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15571

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.28
2 -0.56
3 -0.68
33 0.4
4 0.56
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
5 1 2 4 7 9 rings
5 5 6 8 10 12 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>
1

>  <PUBCHEM_CONFORMER_ID>
00003CD30000000F

>  <PUBCHEM_MMFF94_ENERGY>
16.4612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 14333403471625429726
11401426 45 18060136548641716245
124424 183 17748549246765095444
12932764 1 10375593625375730542
13533116 47 18410570657158906738
13675066 3 16732987560857748276
14123238 8 14117517649056000956
14251717 144 17967530147680977634
17802600 8 18413387644192550056
17834072 8 16660639644236925246
17834076 25 18409166615206423917
18186145 218 14418412247512926438
200 152 18410289224725245239
20279233 1 17489877046134944958
20281475 54 9007057920500505136
20645477 70 17168141231150120762
20724930 37 18343301462029357102
21354914 41 16588023506797430557
22485316 2 18113619027700006974
23048698 100 18040720285939855872
23402539 116 18342450448476916565
23557571 272 16916804958440454256
23559900 14 18339360868226938544
23590187 198 18408321060447120826
265663 24 18411135835841359438
300161 21 18040714818488608308
351380 180 18272367585780702232
42 15 18334295353706884754
449060 50 10807939266664861072
522135 26 14345792752026334156
53428517 58 15554448513645257396
5374978 207 18131068242904696528
573450 72 18411978040236372482

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
10.96
1.09
0.92
1.67
0.06
0.07
0.53
-0.11
0.4
-0.06
0.36
-0.06
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.345

>  <PUBCHEM_SHAPE_VOLUME>
154.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
