526616
 OpenBabel05082101313D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.1956    1.2290    0.3486 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338    0.2555   -0.4636 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.7585   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.3053    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.1049    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    0.3878   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.9278    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.3493    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -1.3059    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.3583   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.6383   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.7847   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -0.3568   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.7395    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.7069    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.0154    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.9219    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    0.8150   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    2.2071    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    2.2621   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    1.4441   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -2.7756   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -0.5665   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -1.2948    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526616

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.05
10 -0.15
11 0.18
12 -0.01
13 -0.15
14 -0.01
17 0.15
18 0.15
2 -0.23
22 0.15
23 0.15
24 0.15
3 -0.28
4 -0.28
5 0.05
6 -0.04
7 0.41
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 3 5 6 9 12 rings
5 4 8 10 13 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>
0008091800000048

>  <PUBCHEM_MMFF94_ENERGY>
7.3189

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18334018298077578401
11046707 91 18410575106317354449
11128504 68 17167867486708088148
114248 4 12685095886290158124
124424 183 17988922275727624017
13167823 11 18259985993703404410
13675066 3 17632855347656282504
14123238 8 9439399129451620204
14251718 22 18337396032363507980
14251731 8 18412263913122632293
14252887 29 16415205555416079292
14386348 63 17846783996562519566
15242433 33 18113901550379699546
15242439 84 18202844335758565185
15375358 24 17918276428691486997
17804303 29 18341613741487243473
17834072 33 18334299803298486236
17834072 8 18408035200482718533
17870717 6 18342748403142889207
18186145 218 15140680314744249940
18915474 69 18041282153360915726
19489759 90 17989203712155156505
1986462 14 18410011052794701981
200 152 17458062655837107700
20279233 1 17489593354643834317
20374829 77 18412260636020264080
20432913 95 16200155387026328700
20645477 56 18410295766651851757
20645477 70 16271648863249269284
22485316 2 18408039619814070848
22646028 1 18259983777726938056
22854114 59 15410897357606726532
23402539 116 18409726248833403573
23402655 69 17023191539439101368
23403322 49 18342458162106427939
23557571 272 17916033369242452172
23559900 14 18271801350130151824
26918003 58 17917709089255186720
300161 21 18040712576188749020
3004659 81 18261112942289174930
4214541 1 18410292506149123357
4921388 177 16298678281900921107
5104073 3 18342177803510063248
542803 24 17385727984547084012
559249 180 18335978679933432835
573450 72 18334851714816392779
77779 3 18409167748576896492

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.07
12.53
1.47
0.88
4.69
0.17
0.04
1.74
0.82
-1.96
-0.04
0.87
-0.02
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573

>  <PUBCHEM_SHAPE_VOLUME>
170.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
