8835
 OpenBabel05082101303D

 42 41  0  0  1  0  0  0  0  0999 V2000
    1.9753   -0.1560   -0.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.1769   -1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.3134    0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8593   -1.6585    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -1.9404    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -1.0534    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.7762   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -1.5712   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.4496    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    1.3039   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.3384   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.6249   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.4204    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.7792   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    2.8028   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.9270    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.2233    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -2.7496    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.3333    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -3.0326    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.6046    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -1.3832    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -1.4837   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.5209   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -1.2938   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -2.8604   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -2.0211    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.9465   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    0.8849    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    2.3707   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    1.9957   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    2.3784    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    0.7099    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    0.8392   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.2429   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001    1.3929   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    3.1359    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    3.2161   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    3.2203   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.1622    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    1.3876    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    1.1962    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8835

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.66
12 0.06
14 0.14
15 0.14
2 -0.57
29 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 10 14 15 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00002283000000B4

>  <PUBCHEM_MMFF94_ENERGY>
23.5423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409167727223502713
10968037 57 8718537342410208313
11543360 7 16343699954284463869
11552529 35 15286787882229665840
11615756 256 18189065213363832141
11715629 250 18271529791979596226
12173636 292 18336549408073159935
12596602 18 16661212601284830816
12633257 1 15213010566359841976
12670546 177 17060048289814162119
13533116 47 10954329332247406261
14123250 116 17771919233607644657
14123255 352 18339916134352271472
14251710 61 9439402445240193321
14251732 17 18342444938329268576
14251757 17 18060703904878506656
14429115 67 11026672829204853777
14957384 54 18115291401944813664
15239191 94 10015580623123759195
1798214 55 18335986385057334497
18186145 218 18130238098282030690
18915474 69 12391524104484347368
19782 4 18410284830804922337
20291156 8 9871743611526738345
20645477 56 17987527081186822802
20767249 462 18333726918563248809
21095088 737 18201144538490803125
21427221 339 17241031146404254512
21864079 5 18115313417815122340
22749437 52 18335137566344192049
23382010 3 16415474982245055615
23503958 25 18337122249071850889
235170 7 17275101756158683917
341906 21 18187078490014719216
3524813 1 18272088352603107089
4028521 119 18273218620338331777
574716 61 15267062587813979169
633830 44 17131285579416315099
7808743 9 18119820350574620972

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.89
2.61
1.63
0.19
0.49
-0.1
6.14
-0.63
-1.38
0.19
0.88
0.03
1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.32

>  <PUBCHEM_SHAPE_VOLUME>
198.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
