6435834
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
   -1.3117    1.6783   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    2.3649    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -2.2307   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -1.0570   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.7769    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.7392    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.4232   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    1.0531   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.0882   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -0.3096    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -0.5089   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.0417   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    0.5668    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -0.4901   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.1185    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.5899    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    2.2939   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -2.6711   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -3.0245   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -0.3545   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.4418   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -1.3806    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.6544    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    0.1381    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.1687    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.1905    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    1.5880   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.1424   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.1547    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163   -1.1651    2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    0.4197    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.8824   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.9277    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509   -0.9026   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    1.9351    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    1.0137    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    2.7328   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435834

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
11 0.03
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.66
2 -0.57
28 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.06
4 0.14
7 -0.28
8 0.42
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
006233FA0000006C

>  <PUBCHEM_MMFF94_ENERGY>
48.2752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18338228379619042546
11132069 177 18412826923147495459
11357001 24 18113897143817295373
11370993 144 18059588948532425315
12633257 1 18059587896471043043
12824470 246 15792021129225164595
13764800 53 18339350881826751060
13994607 96 16343709850137255217
14289901 80 18261666060856668994
15295992 7 18057596582012964808
15806764 133 18201450146946856988
17844478 74 18339354270972562030
18186145 218 17561079229164745086
18219364 16 18131347471191680448
18981168 100 17202177746826128250
200 152 13695587758568032654
23419403 2 17412496561725204071
2748010 2 18200578255690122636
5104073 3 18336811028159054928
57262259 84 9871452249894216293
6049 1 18343580755152028134
6992083 37 18127134297553929311
81228 2 18260541230027333863

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.02
2.25
1.57
5.08
0.8
0.43
-0.15
3.85
-2.1
-0.55
-1.39
0.14
1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.516

>  <PUBCHEM_SHAPE_VOLUME>
197.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
