20499
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.9050   -0.1034   -0.4883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -0.1034    0.4884 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.9433   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.9433    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.1033    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.1034   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.1034    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.1034   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.9660    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -0.9660   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.4139   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.4139    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.7468   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.7469    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -0.9902    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.7876    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.9903   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.7875   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -1.8790    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -1.8789   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -0.8121   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034   -0.8121    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791    1.5041   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    1.5042    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20499

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.01
14 -0.01
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.28
4 -0.28
5 -0.04
6 -0.04
7 0.41
8 0.41
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
4 1 2 7 8 hydrophobe
5 3 5 9 11 13 rings
5 4 6 10 12 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>
0000501300000061

>  <PUBCHEM_MMFF94_ENERGY>
9.7502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18260830406212760716
10912923 1 18407755936897051259
11287383 113 14490478598915343860
11401426 45 11743836967284489615
114248 4 15646771188845389609
12107183 9 17617939132184611459
12236239 1 18410576184174843113
13533116 47 18041275474987724162
14123238 8 15647052663806256519
1420 363 16153710907577610419
14251718 22 18333732441917539218
14251731 8 16988842778443105051
15242439 84 15985103015703567891
17834072 33 18335420192297810822
17834072 8 15913327991864233897
17834076 25 18413952784410116986
17844677 252 17603586296474651596
19489759 90 17275105024881782395
20281389 69 18202845431355118705
20645477 70 17895470324718631410
220451 1 18411421708622111462
2297311 6 17632865235024516905
23218964 4 16630527319060014487
23402539 116 18343578538727487125
23536379 177 18343021077610342826
351380 180 10303814289162676690
42788 4 18410573989446418438
522135 26 18333448738564951906
542803 24 18411138038911480519
59755656 215 16271939177321240804

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.07
15.99
0.95
0.93
0
0.01
0
-0.09
0
0
0
0
0
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.453

>  <PUBCHEM_SHAPE_VOLUME>
171.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
