13694693
 OpenBabel05082101323D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -1.5059    1.1706   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090    0.0621   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.0228    0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0681   -0.1098   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5151   -0.1780   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -0.8675    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.0980   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.3818    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.2183   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.1613    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.1582    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.4326   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    0.8112   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7698   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -0.2935    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -1.8404    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -1.6014    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.7670   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.0338    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -0.0147   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.7093   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.5652    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    2.0132    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    0.6636    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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 11  1  1  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13694693

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
11 0.1
12 0.1
19 0.06
2 -0.57
3 -0.05
4 0.05
5 0.09
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
4 5 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00D0F6E50000006B

>  <PUBCHEM_MMFF94_ENERGY>
8.5874

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 8214144053546665830
11062470 55 17530966882249409791
11987891 27 13407075937504355731
12932764 1 16844995836749814014
14325111 11 18408886200575055878
14390081 3 18408322172922440360
170605 34 18408602578631648970
17834072 33 17703783773696901493
190213 19 18408606959018216935
20606313 2 18260268585751654268
20645477 70 18339358556991760143
20724930 37 16298379171930702808
21293036 1 17703791439986703890
22485316 2 18409727366010287943
23402539 116 12613029526751727227
265663 24 12396298179655954537
42 15 8358262548583568668
449060 62 18411422834383415596
522135 26 13830134988021989038

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.82
1.08
0.76
2.42
0.07
0
0.91
0.04
-0.8
-0.08
-0.26
-0.01
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.763

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
