61835
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
    0.4545   -0.1419    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.3805    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    1.0850   -0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4330    1.2694    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.2080    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    0.4732    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.0285   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -1.0357   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    0.6915   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -1.4550   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.4973   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.3730   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -0.8375   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -1.0293    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    1.0828   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    0.9771    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.3270    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    3.1788   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    2.2272    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.6875    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.8273   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    2.8517   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    2.0913   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.4063    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -1.5009   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    0.5948    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.1545   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -2.5088   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.9059   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.5631   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.3147   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -0.8923   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -1.6659   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.9298    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.1785    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -1.1568    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  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
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61835

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 5 7 9 11 13 hydrophobe
7 1 3 4 6 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F18B000000A8

>  <PUBCHEM_MMFF94_ENERGY>
27.2214

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 15339115766530269887
108231 29 18342454863339689640
11132069 177 18270948154644159834
11543360 7 15936416662332027797
11806522 49 18413102883565455381
12032990 46 18410295800119708716
12596599 1 17846229873046979735
13464513 79 18338518654941343267
14178342 30 18052529985446210256
14251717 144 18340200890620341815
14252887 29 17989213637317870287
16945 1 17845920858671148236
19107657 46 18410009918902204391
20201158 50 18334572443437512163
20645477 70 18201145573567236045
21061003 4 18411701023884419521
21249577 43 18408604794502607227
21501502 16 18193837033567027488
221490 88 18339365145766633870
23402539 116 18338785763231220046
25610 137 18411420600567969997
2748010 2 18339349773683127117
2871803 45 18337382760613701237
474229 33 18411975880326667228
581208 293 18342167899357740732
8809292 202 18261676965425166787

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.88
2.36
0.85
4.31
0.13
-0.03
-2.13
-0.37
-0.32
-0.04
0.37
-0.08
0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.262

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
