6432903
  -OEChem-09042108343D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.0128   -0.8188    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.2842   -1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.0228    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -0.7928    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.9199   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7365   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    0.2585    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    0.4002   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    1.3952    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.5633    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.6164   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.4659   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    0.3261    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392    1.7564   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    2.0258   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.1692    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -2.9099    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -2.8455   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -1.7718   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.5606   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    0.2141    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    0.4557   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    2.2253    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    2.3512   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    1.2572    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -0.3577    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.1168    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    2.6368    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.5049   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.1339   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    2.7128   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  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  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432903

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.12
11 0.71
12 -0.15
13 0.14
14 -0.29
15 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
6 4 6 7 8 9 12 rings

> <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>
0062288700000001

> <PUBCHEM_MMFF94_ENERGY>
32.0376

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335692866955350997
11715629 250 18411695491454495004
12173636 292 17346596357541196491
12346177 29 8069764965679817347
128993 33 18412823560188167740
12932764 1 18412259502270262643
13618510 140 18337104566660071861
13693222 15 13623534571039904475
13764800 53 18041007287954050915
14115302 16 12607404390429286409
14289901 80 13840267008993794268
14386348 128 18413107234188153417
15775835 57 18413112753210299891
17802600 8 18337943511211609294
18186145 218 18202848742611015954
18981168 100 18189596281495278308
20233049 118 18337952282183602808
21524375 3 18411414029468791946
21864079 5 18334293167131012596
22854114 111 18337674117972692746
22959321 28 17894634772441411005
22959321 45 18334301984709082833
23503958 25 18260835856020311957
23557571 272 17911235336384337934
238 59 18052787326737882389
25 1 18272380754219068530
2637199 183 18058469637068322482
3797600 57 16445349847190444644
549884 4 17989202642402026640
6442390 28 18264789798671030555
8050 44 18338502076061677517
81228 2 17905041808918051482
9882013 296 16081662156982905043

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.97
2.19
1.3
0.46
0.03
0.07
-2.5
0.29
0.13
-0.38
0.38
-0.28
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.335

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$