6914062
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.1720    0.1419    0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.3796   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.0810   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -1.8117    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.9529   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.6274    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.4515    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.6087    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.3344   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.2713   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    1.2857    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -2.2965    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -2.9937   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.7419   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -2.6917    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -1.2349   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -0.7804   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -0.6618    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    1.2695    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.3287   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    1.2516    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.6003   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    2.2199   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    1.5244   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    1.6300    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    2.0854    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.9921    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6914062

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.28
18 0.15
19 0.15
2 -0.57
4 0.14
5 0.06
6 -0.29
7 -0.29
8 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0069800E00000096

>  <PUBCHEM_MMFF94_ENERGY>
16.1476

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12065156999592160874
12897270 3 13470690355835328688
13380536 237 18413100662909516859
14817 1 16336142108902554359
16945 1 17821726165009219955
18185500 45 16680933648030621639
21922407 69 15071186889164615163
21947302 44 18116436938404742469
230 275 17314796183389988933
23235685 24 18339100227567017849
23419403 2 15582265929831194307
5084963 1 18196397967704203394
54338 74 17685492443758899027

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.19
1.96
1.41
0.14
0.81
-0.01
-1.73
0.36
-0.3
-0.13
0.09
-0.17
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.304

>  <PUBCHEM_SHAPE_VOLUME>
133.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
