11855339
  -OEChem-10101916383D

 56 55  0     1  0  0  0  0  0999 V2000
   -1.4505    1.4657   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    3.2628   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -0.4403   -0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8970   -1.3485    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -0.1775   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.7131   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    0.8994   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -2.6745    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -1.4174    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -3.0047   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.9033    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    2.1061    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3255   -1.0968    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    0.8735    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    3.1098    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    0.6450   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    2.6623   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -3.9846    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.4080    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -0.6624   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.9601   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -2.2930    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4809   -2.2244    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -1.9993   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.0617    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -3.4382   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -2.0872   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    1.5626   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.8595    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.1417    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.4684    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -2.0186    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9485   -0.4877    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.0752    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.2158    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    3.2839    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    4.0762    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    0.3211   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    1.5890   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -4.9268    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -3.5689    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -4.2057   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -0.0795    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -1.3487    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    0.2524   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318   -1.0260   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -1.4172   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 15  1  0  0  0  0
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 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
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 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11855339

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.06
17 0.66
2 -0.57
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 11 12 15 hydrophobe
3 14 16 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B4E5EB00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4408

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
11458722 379 18413105040071489582
11578080 2 17170096063807976719
13140716 1 18051695748552647491
13402501 40 18411699911187053530
14114211 80 18124897877959835686
14251740 79 18342463595841242662
14251757 5 18265063612417166758
14251764 30 18187086204050133963
14955137 171 18265902530697883267
15003188 3 18058184979615927692
19591789 44 18194958762971123719
20832881 197 18060140985211441425
20905425 154 18270114587692169206
23566358 2 18126847093312099678
5282940 2 17977667507624081418
59755656 215 18408884018610798734
6138700 20 18412265042725463298

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
11.36
4.56
1.1
0.16
0.71
0.02
5.41
-0.87
1.8
-0.29
-0.2
-0.51
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.88

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$