61346
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.7953   -1.1082    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.0430   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -1.1996   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.2645    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.9169   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    0.9713    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.4272    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    0.9337    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    1.9684   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.4185    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    0.8375   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -1.9891    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.5822   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.0486    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.6460   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -1.8417   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.2188   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    1.7636   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    0.7286    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.3608    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.0806    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    2.9391   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    1.8990   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61346

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
21 0.15
22 0.15
23 0.15
5 0.06
7 0.49
8 -0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EFA20000001A

>  <PUBCHEM_MMFF94_ENERGY>
6.5938

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18130796663379901785
10857977 72 15213013869173653431
12162725 195 18341892970422664793
12897270 3 11383822813965666795
12932764 1 17895195480828189855
14390081 3 16845287207821759243
15775835 57 18340772657725325513
170605 34 18338523052697606572
20653085 51 17981621664685275004
20828058 43 18045795734117722785
21028194 46 17918276488710336991
21040471 1 17632289116205630382
230 275 17917994923660547959
23235685 24 18060699498236538836
3248919 1 18202559558437157783
5084963 1 17703235013872561271

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.84
1.65
0.96
4.37
0.5
-0.1
1.96
-0.96
-0.7
0.21
-0.35
-0.22
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.661

>  <PUBCHEM_SHAPE_VOLUME>
115.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
