5352808
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.2711   -1.4345   -0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.1967   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.7751   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.8238    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.3906    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.1908   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -1.0208   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    1.0687   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.0729    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -0.3673    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.1956   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -0.6600    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -1.6799   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -0.5848   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    1.6501    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505    0.9040    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    2.0564   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -1.8729   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -0.1484   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -1.2443    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    1.8564   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.0080    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.1770    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.4599    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352808

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
181
91
164
75
148
205
52
78
217
98
201
15
121
24
153
53
170
45
213
11
160
73
50
99
22
173
187
197
34
145
16
178
69
77
190
220
74
189
188
224
129
31
51
206
81
54
176
214
46
23
136
175
30
171
107
35
41
159
208
222
14
13
12
92
6
191
93
223
151
100
38
58
55
161
144
27
70
5
165
97
104
101
119
61
174
168
65
128
2
169
56
89
4
126
86
123
9
204
115
80
102
209
215
10
143
20
72
109
163
26
132
195
185
219
67
36
184
210
158
1
118
138
150
79
200
131
40
141
48
106
87
167
127
47
8
139
183
199
32
162
146
218
156
177
140
17
212
71
130
18
68
120
152
29
19
193
85
83
142
114
42
28
112
155
124
39
154
57
196
33
216
76
84
44
134
37
133
7
90
186
105
82
49
62
192
25
221
166
149
94
103
135
113
96
211
108
66
125
116
63
147
21
157
117
59
198
95
60
207
110
179
43
180
88
202
137
122
203
111
64
194
182
172

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.45
15 0.15
16 0.15
17 0.15
2 0.28
21 0.15
24 0.06
3 0.14
4 -0.29
5 -0.29
6 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0051AD680000005B

>  <PUBCHEM_MMFF94_ENERGY>
9.2273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11241971477460700608
12006461 19 18413109437854503386
122479 349 10807635814656884436
13690532 89 18408040723499320611
14123255 52 9367351431171212681
14251710 61 18335424599050645507
14251717 144 18260546731833220314
15775835 57 9295290542724550691
177051 138 18341894108087786329
17834072 33 18339926012819133300
17834072 8 18040705953813149301
20211469 26 18411698790189799405
20279233 1 16371004143748861480
20645477 70 18113898307515984135
20671657 53 18040996236982112044
20767249 142 18410574019854587635
21293036 1 13839983317782420573
21354914 88 18410291415327403639
21501925 9 18342737433459012620
22485316 2 18261951856396269672
23402539 116 18131062698513971533
23402655 69 11602823488857959018
42 15 18060421304599011515
449060 23 18188777141364600168
94968 8 18186800271119000298

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
9.07
1.29
0.77
1.53
0.08
0.02
5.12
0.13
-0.42
-0.13
0.04
-0.08
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.561

>  <PUBCHEM_SHAPE_VOLUME>
125.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
