106746
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.8395    0.8492   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.2215   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -0.9372    0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2234    0.3402    0.9932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6590    0.1108   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0184   -1.1202   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.5672    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.3679    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6039    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -2.1984    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.0923   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -0.0115   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    0.7418   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -0.8337   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.2095    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.2437   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -1.9986   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.3257    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.4515    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.7857   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    2.2494   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.2983    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.5057    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -0.2111    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -3.0781    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -2.3673    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -2.1591    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.7738   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -0.2322    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -0.9737   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.4861   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.2206    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    0.0454   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  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
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106746

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A0FA0000003B

>  <PUBCHEM_MMFF94_ENERGY>
28.2418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18040719121723968449
11401426 45 18411978053490539144
11769659 78 16056326007723232684
12119455 92 17167858660524109430
12138202 97 17822583801401510762
12897270 3 18410006641747322301
13380536 243 18113059350390352596
13705890 14 18059573632858343596
14128692 85 17918274259506226960
14911166 2 18410301306853351340
14993402 34 18410297995364909822
15757776 16 18341890753881852060
15775835 57 18333450923964847031
16945 1 18272937102501560530
18186145 218 18412544327300391145
200 152 17489873730398982844
20201158 50 18202005425592711374
20281407 28 14620795994083740285
20645476 183 17676209121178128114
20653085 51 17895480348354251997
20671657 53 17346602962832028880
20711983 171 15502380053626833696
20820808 20 18334009475855809457
21119208 17 18272651233847289109
21293036 1 18410298012344416284
22802520 49 18124316274646949715
23388829 49 17901939743472106722
23402539 116 18410006633442224628
23402655 69 18411700954579328597
23559900 14 18341615945543788608
23598291 2 17982737368001919475
25 1 18260830354409337667
2748010 2 18052272970529425752
2871803 45 18194387004625412559
3060560 45 18335126596981394005
353137 74 18340770347232997297
528886 8 18334290959396178289
63268167 104 18410859819662450650

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.17
1.72
1.05
1.52
0.58
0.11
-1.01
-3.09
-0.16
0.34
0.11
-0.01
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.741

>  <PUBCHEM_SHAPE_VOLUME>
154.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
