102817
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.7192    0.6700   -0.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -1.4265   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.1023    0.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8526   -0.5653   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.1173   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.5294    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -0.5917    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.2203   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.5221    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.1372    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -0.4497    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.0573   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.5975   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.7446   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -0.8872   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    2.1139   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    2.0549    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    1.5367    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -1.0045    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.4052    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -1.2210    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.5700   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.5451    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -1.1506    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    0.4417    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.2103    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102817

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 6 hydrophobe
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>
000191A100000028

>  <PUBCHEM_MMFF94_ENERGY>
7.49

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 14476964509930119234
10857977 72 18202283619346250449
11031198 65 12247688187697753036
11062470 55 17603865619836010485
12932764 1 17418090992645476076
13549 16 10737549618765186522
15775835 57 16988842791201549282
177051 138 17022616473013842098
20201158 50 17748829630888782395
20211469 26 18040990743681789642
20281407 28 16660361467789634564
20653085 51 10231744609128852607
20671657 53 13840260364948672462
20711985 344 14563072685776391940
21119208 17 8214147351917804339
21293036 1 8286203842307340595
22485316 2 16660640782313425331
3248919 1 18260834773656378797

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.42
1.14
1.07
0.49
0.17
0.05
-0.76
2.8
-0.29
0.08
0.09
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.777

>  <PUBCHEM_SHAPE_VOLUME>
124.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
