219794
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -0.2550   -1.7612   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.5633    0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.8311    0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8117   -0.6770    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -0.2064   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.4105   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    0.4891    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -0.3845   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    1.1869   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.2105    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -1.2249    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    0.0114    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.6522    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.9096   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -0.1746    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.0029   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    1.4384   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -1.4263   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -0.3999   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    1.5537   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    1.9091    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    1.2013   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.3509    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    1.2536    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.1717    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.4035   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
219794

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.57
26 0.4
3 0.34
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 9 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>
3

>  <PUBCHEM_CONFORMER_ID>
00035A920000009B

>  <PUBCHEM_MMFF94_ENERGY>
13.5837

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16988844981713900609
12716758 59 18335422339628530139
12932764 1 18337118976607282472
14325111 11 18333731299435204444
15310529 11 17459767001601557684
16945 1 18040161711977730547
20653085 51 17168442483649330877
207724 885 16515683338181506565
21293036 1 18343858935556539183
23235685 24 18187359888119868565
23402539 116 17968366914720986711
23552423 10 17315365961982565252
29004967 10 17775294866925987372
369184 2 17560807619063236042
5084963 1 17968380138577040205

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.4
1.37
0.99
1.68
0.01
-0.01
-0.3
-0.08
-0.56
0.06
0.16
0.01
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.725

>  <PUBCHEM_SHAPE_VOLUME>
122.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
