8738
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.2873   -0.9752   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.1412    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.3286   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.0184   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.0058   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.9890    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.4732    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.0215   -0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9320    0.2330   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.2206    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    1.0245   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.3145   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.6840   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -0.9881   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -2.0097   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.7360    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -0.0536   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.4181    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.2693    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    0.6333    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.2826    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -2.1384    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -1.1914    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    1.9145   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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 10  1  0  0  0  0
  8 17  1  6  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8738

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
188
209
113
26
170
79
184
146
24
6
210
208
180
59
192
177
121
88
141
133
181
214
198
122
43
182
126
25
220
194
173
144
167
45
203
2
76
91
200
212
127
223
15
66
94
64
30
222
132
13
143
47
172
14
84
207
69
20
61
104
187
196
124
168
10
199
117
9
38
148
218
112
211
102
86
27
164
159
162
149
80
206
139
151
106
53
54
140
108
219
202
4
114
195
42
213
105
65
46
185
166
165
44
137
109
50
221
49
197
71
31
216
36
35
226
22
78
154
56
215
85
62
179
183
18
100
89
107
178
17
142
32
99
93
158
48
147
128
155
225
55
224
190
123
174
70
5
29
73
134
120
34
23
161
12
51
136
204
160
16
152
11
74
83
8
163
175
60
39
227
58
3
101
37
77
135
169
87
19
52
189
81
92
33
103
95
40
153
7
75
116
41
138
130
171
98
67
21
191
110
217
201
115
131
145
118
28
150
90
82
176
68
72
111
156
119
96
63
129
97
125
193
186
205
157

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.68
24 0.4
3 -0.57
6 0.28
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00002222000000BC

>  <PUBCHEM_MMFF94_ENERGY>
15.8205

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408324414499704019
11062470 55 15574713599186916159
12932764 1 17704073997237352502
14325111 11 18411984654538814094
14390081 3 18060136513870579633
15310529 11 15123793967925221462
177051 138 17530961397671300498
18186145 218 16271934822044995438
20645464 45 18060701692933230622
20653085 51 10952048974494614863
20711983 171 13182752423980226643
21293036 1 10375866390058460034
3248919 1 18260269650439157551
369184 2 16298105384502372807
57812782 119 13406790047332912898

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.83
1.2
0.92
1.91
0.01
0.16
0.4
1.62
-0.69
0.08
0.46
0.04
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.861

>  <PUBCHEM_SHAPE_VOLUME>
118.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
