560109
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    2.7557    0.1618    0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.2381    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.6042    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3295   -1.7464   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.5948    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -1.7530    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.5015   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5247   -1.0872   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.5458    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -0.1738   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    1.7597   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.9335    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    1.8189    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.9868    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.3823   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -2.3833   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -3.4084   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -3.0627    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -2.4581    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.1131    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    2.2062    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -1.8598   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -0.4716   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    1.6856    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.3164    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.7837   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.2712   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    2.7773   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.6267   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    1.0572   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    1.5585   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    0.5257    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    2.2898   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    1.2391    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    2.6126    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
560109

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 4 5 6 hydrophobe
3 8 10 12 hydrophobe
5 1 2 3 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00088BED000000A0

>  <PUBCHEM_MMFF94_ENERGY>
23.3788

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18197495126201214489
12491281 212 17969791975900186644
13618510 140 18411136914020744421
13764800 53 18044656648914761899
14123250 116 16742870164605513077
14251711 518 17908694038995459263
15775835 57 18271806796285618449
16945 1 18195512719199450822
17357990 137 18187357774700527160
19837323 101 18195246856413049891
20304884 271 18412824724419496179
20539926 19 18411143540965404157
20671657 1 18340487768386530863
21524375 3 18337100246181421919
22094290 62 18268988696311963883
22802520 49 17984153813866866974
23419403 2 16759392070553270818
23557571 272 17402336365614877828
23559900 14 18201166546557660908
25 1 18410294666296029723
2748010 2 16901018479589010579
2897 32 18196088850407458161
430814 3 18260830448703393949
549884 4 17989204875790477057
63268167 104 18199184001620363739
7832392 63 18057596569460235735

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.76
2.73
1.06
3.53
0.78
-0.25
-3.07
-0.17
-0.15
-0.02
-0.19
-0.31
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
488.309

>  <PUBCHEM_SHAPE_VOLUME>
157.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
