81964
  -OEChem-09042106363D

 33 33  0     0  0  0  0  0  0999 V2000
    0.3844   -0.8944   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -1.8746    0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.1904    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.2053   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    1.3757   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -1.7283   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.9568   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -0.4491   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.9827    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    1.3430    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.4735    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.7271   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.7086    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    1.9093   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.9000    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.2128    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.7473   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.1801   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.1184   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.3150    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.3635   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.6904   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.5789   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -2.9071   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -1.9959    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    1.3841    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    0.4303    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    2.2004   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.3961    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    0.7459   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    0.7015    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    2.8370   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    2.8204    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  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 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81964

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.06
6 0.14
7 0.28
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001402C00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9924

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 12679192574090782104
12346645 44 18335134315254259710
12363563 72 7925623427641594003
12555020 224 9655576275880151953
12596602 18 16588022467848498528
12892183 10 17749395815010541499
13897977 13 18408608028887125293
14123255 352 18411133636897355196
14123255 52 18411700967585309166
14123260 362 18060704982867565073
1420 369 7853566920272895288
14251764 75 18056770823270015657
15209294 21 18408038528944956420
15342168 16 18129385891514833873
15501527 16 18341614841230953816
15775835 57 18412546483553217851
1741750 31 18343017796208180546
17834072 32 18340769243379293045
17870717 6 10592049054829019921
193927 3 7997688740115723560
20621476 66 18411144666938100972
20645477 56 18131355249388158862
21065199 12 17895197640943421795
21652331 79 18408604747052238613
21864079 5 18268709420210939221
22646028 28 8070020073530050665
23403322 49 9079112254637006989
23557571 272 17774447212412720134
24859131 72 11963387448876273488
270888 7 18272091539564058897
27216 239 18335143081393007897
2916195 48 18129375055396833384
4921388 177 14907889509862201381
5104073 3 18187930529937542634
7062679 6 18336833099817127556
76465 3 11386661740367400761
8199 26 18412825759311526560

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
11.03
2.22
0.98
15.5
0.16
-0.04
-7.55
-2
-0.73
0.06
-0.71
-0.05
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.016

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$