5367530
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.2699    0.6556   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.3781   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.2372   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.9431   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -2.5091   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    1.8344   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -2.1769    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    2.1419    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -1.3867    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -0.0471    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    0.7044    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    0.3134   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    1.1424   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -0.9493   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -0.1556    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.5327   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.6619   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.7344   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.4930   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -3.1033   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -3.1254   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.3520   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    2.7713   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -3.1183    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.6816    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    2.9330    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    1.2742    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    2.4908    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.9727    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    0.5533    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.6447    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.6172   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    2.2131   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367530

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 0.5
29 0.15
30 0.15
31 0.15
32 0.15
33 0.06
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E6EA0000005D

>  <PUBCHEM_MMFF94_ENERGY>
13.5243

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 11025787696067553719
12616999 72 17060055917655097975
13294875 104 18260833666267440578
14251764 30 11527397089708339789
14957384 54 17605281872686412628
15061688 2 18337952393557418252
15276787 5 15430028894421649076
15852999 172 18335712671139034954
17834072 32 18118131483492647508
18186145 218 18336845099290594377
192875 21 18131072598112447544
19782 4 18335137630657684860
20231682 184 18343022172784980926
21524375 3 18410577292714365810
220403 375 18338242681981522418
22096605 113 18411141299023818763
23557571 272 17677635153726539443
23590187 173 18260546688973263661
328317 168 18409728503833678253
43658 37 18341328971922223248
474 4 18334581256346770645
81539 233 18335697239084111565
84936 182 18339645516614996264
94968 8 11312054348741925404

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.07
2.63
1.15
8.13
0.95
0.06
-6.92
-1.83
-2.22
0.39
-0.51
0.04
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.626

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
