94886
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -0.5879   -0.4204    1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    1.3036    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.9986    1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8185   -0.9653    0.5723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2474    0.0622   -0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4579    1.6602    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.1664   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.3404   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.3543    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.0272   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.7064   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -0.0456   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.3858    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.3652    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.0063    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -0.0141   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    1.5143    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    2.7425    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.4091   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.7196   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.5725   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.9917   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -2.3589   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.9144    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.9070   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    0.8436   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -0.9214   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    0.1721    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.7942   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.5040    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.3425   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.0442   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970    0.1099    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.4649    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -0.0581    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  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>
94886

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
4 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
5 1 2 3 4 5 rings
5 6 7 8 11 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>
000172A6000000C8

>  <PUBCHEM_MMFF94_ENERGY>
32.6071

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 9583520944952313636
11062470 55 18411981342976558628
11132069 177 18410572890657555162
12716758 59 18263075668970034091
13024252 1 14996292409208867849
13549 16 17531239530894215109
14115302 16 18334582377332871279
14713566 1 18335137596413796419
14943859 89 15936408935807317965
14993402 34 18333446517259744974
15207287 21 18131631183909695167
15775835 57 17603301535905903303
16945 1 18339656580408266637
17834072 14 18271800271929303632
18511873 20 18040716969576107694
187816 3 18341325622222162005
200 152 18059850658264571612
20201158 50 18343022194106816895
20211469 26 18343019965514454470
20528008 55 18342452643242147210
20645476 183 17313096458625253947
20653085 51 16588030159897146085
21339142 149 17917716764351052443
21501502 16 18194411223518180821
23402539 116 18341604898223310925
23559900 14 18412539925649736520
2748010 2 18052821630757426955
528886 8 16370721534699986689
5493415 88 18269837682460317594
57005193 9 18335132073128376366
75552 356 18412268328602070742
81228 2 17843428213912988416

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.17
1.7
1.05
5.48
0.38
0.02
1.3
0.49
-0.78
-0.17
-0.09
-0.12
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.511

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
