5367850
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.2409    1.7688   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.5475    0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6395   -1.4327    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.5100    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.8098   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.7989   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.0134   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -0.0493   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.1181    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.8400    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    0.1089    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.6553   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.4683    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.7908   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -2.3067    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -0.9052    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.3725    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    0.8186   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    1.6652    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.1130   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -2.0103   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.7256   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.8960    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    1.6087   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    1.3605    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    0.8416    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.5848    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.4911   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    0.0013   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -1.0736   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367850

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
32
86
10
89
29
73
28
11
88
14
49
87
46
3
44
69
40
61
20
6
74
5
34
71
66
18
51
19
85
68
72
58
26
21
67
45
27
24
2
33
70
65
79
12
31
39
84
80
90
78
54
60
22
76
4
38
48
37
56
35
25
62
42
30
47
9
81
83
63
23
7
52
36
43
13
57
15
75
16
82
59
17
8
55
41
50
53
64

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
2 0.06
22 0.15
23 0.15
5 0.06
6 0.45
7 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0051E82A00000020

>  <PUBCHEM_MMFF94_ENERGY>
8.3575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409733936951346794
10980938 120 18409168796696447350
11062470 55 11241971481813768059
11471102 20 18333168379889348084
12162725 195 18412549795115453993
12251169 10 18408888442511132603
12346645 6 18342460322712419830
124424 183 17748827401663358737
12500047 106 16370722647624141371
14123238 8 13398626165080782395
14144814 61 18410578366208003795
14251717 144 18408038507211962279
14252887 29 18339083692391438314
14325111 11 18342178851735075811
14993402 34 18342181076517585774
15775835 57 18131072657635347376
17802600 8 18412258437292667441
17834072 33 18411701027598774462
18186145 218 17821729425369484611
19050596 39 18273218595238441051
19107657 47 18186236230032824129
200 152 18342167874273356109
20279233 1 16877663461245955179
20528008 55 18040154032855864763
20645477 70 18187643570240615235
20871998 22 18123471579772402414
22485316 2 15430036569201075283
23402539 116 17561075891511010373
23402655 69 18411980235175813077
23557571 272 15626235580562554841
265663 24 18342173367114839623
4047638 21 13254793547034936222
57812782 119 18040716961397603633

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.55
1.32
0.82
6.4
0.14
0.01
-0.39
-0.35
-0.74
0.11
0.34
-0.03
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.462

>  <PUBCHEM_SHAPE_VOLUME>
147.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
