556940
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0282   -2.6956    0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    0.4045    0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.9490    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -0.6641   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.7678   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.2871    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.4044    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.1947    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.5041   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -0.0099   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.7759    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    1.3679   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.9070   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.1234    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -2.4433   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.9371   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.6213    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -2.1307    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -1.1719    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -1.8167    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.7566   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    2.3879    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.9415   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.9017   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    2.9035    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.1778   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.5235   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    1.9590    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  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  9  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 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
556940

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 -0.15
11 0.28
12 -0.15
13 -0.01
2 -0.43
21 0.15
24 0.15
25 0.15
3 -0.28
4 -0.57
5 0.23
6 0.06
7 0.41
8 -0.04
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
4 1 5 6 7 hydrophobe
5 3 8 10 12 13 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>
00087F8C00000068

>  <PUBCHEM_MMFF94_ENERGY>
22.705

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18411133632280303086
12077114 3 18337379543799228050
13618510 140 18410854403856721172
13764800 53 18260837032909688971
13897977 150 18337667525635801465
14251711 518 18263358251795430946
14251751 93 17901124219429897772
14251757 17 17836131992743889772
15775835 57 18114181878378570118
16945 1 18409451388180285659
18186145 218 18341891836324536197
18219364 16 18337965510160719833
192875 21 18049696573803134779
20201158 50 18411413973385881505
20233049 118 18261959531713908854
21524375 3 18115867395703434699
21947302 44 18339918216999712746
22802520 49 18200611236448914134
25 1 18120094974919940149
2748010 2 18339086011182816752
2803657 2 15090842308762826357
5262128 65 17703237200010876244
59345606 82 18267864063193782704
66348 1 18338238158921653592
7832392 63 17333928652023027497
8050 44 18340482356653761440
81228 2 18120948462120992307

>  <PUBCHEM_SHAPE_MULTIPOLES>
274.35
5.2
2.84
1.01
1.57
0.34
0.06
-1.98
0.59
-0.39
0.01
-0.03
0.16
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.135

>  <PUBCHEM_SHAPE_VOLUME>
167.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
