5355853
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -1.9765    1.4157    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    0.1176   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    0.8578    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -0.5947    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    1.5460    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -1.4650    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5623    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.2185   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.0727   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    2.1890    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -2.9046    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -2.0169   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -0.3192   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    0.4003   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -0.9340    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.8759    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.4291    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.0090    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.6145   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -1.5967    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.0790    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.4664   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    2.8050   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.9181   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    2.3150   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    3.1825    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -3.9574    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -2.8381    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.5816   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.7206   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -1.3057   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -3.0049   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.3814   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -1.1101   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -0.1585    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.5368    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -1.5725    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355853

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.06
14 0.66
2 -0.57
20 0.15
21 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B94D0000003D

>  <PUBCHEM_MMFF94_ENERGY>
13.0447

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18337121123806081012
11987891 36 18408882927678029792
12596599 1 17774733016885588439
12696612 119 18339360755914236591
14178342 30 18124306117344999656
14251705 54 18408887321614222443
14251711 518 17911225127331133615
14251717 144 18339635741818017495
14251757 5 16325147546703021711
14817 1 16902719948300424622
15775835 57 17917702552103926600
19766037 51 18196115264577810383
20201158 50 18334851684830866491
20645477 70 18411411835046036797
20724930 14 18410577296708523011
22802520 49 17409940132402481671
2748010 2 18052529980966288422
2803657 2 17767084929781915654
2897 32 18340474587210890740
44154327 71 18263934413126029943
81228 2 17260181099617006984
8199 65 18410568500504640018

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.98
3.18
1.29
3.08
0.89
-0.34
-0.17
1.1
-1.11
-0.34
0.01
0.26
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.843

>  <PUBCHEM_SHAPE_VOLUME>
184.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
