5354605
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    2.1596   -2.5448    0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -1.1218    1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.0792   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4888    1.2155   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -0.0913   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    2.4262    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.1317    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    0.5002   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    2.3925    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.6418    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -0.6559   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.4264    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.5301    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.6929    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    1.9118   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.1453   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.5285   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    2.8080    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    3.1664   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.4530    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -2.0301   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.0571   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.6608    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    3.3746    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    2.1371    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    0.1717    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -1.4578    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.2952    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.0350   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -3.0956    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354605

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 -0.14
12 0.71
2 -0.57
22 0.15
29 0.15
3 0.14
30 0.5
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0051B46D00000081

>  <PUBCHEM_MMFF94_ENERGY>
23.828

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17969796356676936711
12326174 3 18202004381799620357
14128692 85 17823992142515555566
14817 1 13918546971103428201
15001771 113 17972892366493197102
15076042 46 17475236795086264078
161256 15 18336271227420118173
16945 1 18340479071019610852
20711978 78 18411134775142576143
21061003 4 18342175540199252514
23419403 2 16381630807630107382
2748010 2 18187075161826274895
81228 2 17550662214941909072

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.69
2.68
1.26
2.98
0.36
-0.03
0.18
0.95
-2.36
0.6
0.14
-0.04
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.894

>  <PUBCHEM_SHAPE_VOLUME>
146.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
