162418
 OpenBabel05082101313D

 34 33  0  0  1  0  0  0  0  0999 V2000
    1.7467   -2.0396    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.7351    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2619   -0.4625   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    1.3874    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.5678    0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3426    2.0423    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.7490   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -2.7438   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    1.0560   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.2605   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.7066   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    0.2900    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    0.3714    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.1976   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -0.9227   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.6780    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    2.1778    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -1.2015    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.8345   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    2.5598    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    1.3024   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.0727   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    2.6337   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -2.4303   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -3.2392   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -3.4985    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.0626   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -2.7299    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -1.7205   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.7276   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.4213   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    0.9230    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.7208    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    0.6465    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  1  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162418

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
11 0.14
12 0.14
27 0.15
28 0.4
5 0.28
6 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 2 3 4 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027A720000009E

>  <PUBCHEM_MMFF94_ENERGY>
23.4578

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18270131123543196553
14251711 518 17980202980889139135
14251717 144 18340196479900113935
14817 1 9462849912917754619
15757776 16 18270102634813859333
15775835 57 18339923817737202797
16945 1 18113621183478255488
17990270 104 18121218679861189091
18185500 45 17689439282491043830
20201158 50 18119802513411644003
20645477 70 18409444757441656367
22713034 7 18413110550356469691
22802520 49 17912383201191074316
23552423 10 18337112254815036117
241688 4 17041483808762138538
2748010 2 18266187308003570294
2897 32 18339361855462677278
44249140 249 18187368675269619493
528862 383 18407757023492069863
66348 1 18268423706217577815
75552 356 17546996438843000410
81228 2 17327743302000087576

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.71
2.7
1.17
1.54
1.67
0.15
-0.84
-0.48
-0.99
0.09
0.18
0
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.881

>  <PUBCHEM_SHAPE_VOLUME>
153.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
