66356
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.6791    0.8369    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -1.1181    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.2788   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.0835    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.8991    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    1.0399   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -0.5085    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.9741   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.1623    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    0.1010    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -0.8667   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.8377   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.8081    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    0.7169    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.1119    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    1.6382    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    2.0746   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    0.8792   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.5222    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -1.2711    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.7028   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    1.5932   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.5856   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.4485   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -2.0817    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.6448    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -0.0788   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -1.0537   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -1.7856   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  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
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66356

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
22
61
93
115
107
129
130
64
112
44
95
39
23
133
105
94
116
42
126
127
53
135
28
111
46
89
7
40
79
118
48
122
125
14
86
100
50
110
31
98
51
132
54
92
136
121
73
66
24
134
123
70
52
90
12
76
35
102
128
17
10
109
47
15
91
43
49
5
131
30
120
2
103
29
124
38
41
62
65
117
9
67
45
6
13
57
72
18
108
82
104
68
119
69
32
113
25
71
33
85
26
84
3
16
59
88
114
97
81
96
99
87
60
34
21
8
101
83
80
20
37
27
77
56
36
4
58
75
106
78
11
63
55
74

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
4 0.28
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001033400000016

>  <PUBCHEM_MMFF94_ENERGY>
8.9865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18131625703605135159
12032990 46 18341896289947120459
12932764 1 17775281668549528561
13296908 3 15267347309812124388
13675066 3 13470694741197183303
14252887 29 15267346215049086278
14325111 11 18409451366605092368
14993402 34 17967250918512778455
18186145 218 16805327686397411880
18342897 69 17918273151715758025
190213 19 17894349994645295336
19422 9 18410299090138562520
20279233 1 16773793658479211413
20281407 28 17847064376132717417
20645477 70 17894911806612212234
20711983 171 18337397045369349349
21293036 1 17894910767203310909
22485316 2 18201716236838730722
23402539 116 18336541630076608940
23402655 69 18260830367115177572
3248919 1 18040996241276839056

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.47
1.24
0.95
0.45
0.02
0.11
1.67
1.21
0.09
0.1
-0.06
-0.04
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.142

>  <PUBCHEM_SHAPE_VOLUME>
136.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
