5463682
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.1096   -0.5470   -1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.9472    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.5671    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756    0.4578    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.5466   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -0.7994    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    1.0980   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -0.8837   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.2450   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    1.6461   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.1020    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    0.8120    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    1.2662    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.4514   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.2127    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.2672   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -1.5651   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -0.6930    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.5073    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -1.2390    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.4004   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.2651   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    2.0540   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    2.3543   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.9815    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.7449   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.1568    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    0.6545   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    1.8702    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.5828    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  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>
5463682

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
11 -0.29
12 0.14
2 -0.57
27 0.15
5 0.28
8 0.71
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00535E8200000054

>  <PUBCHEM_MMFF94_ENERGY>
29.568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17060063639784652276
11132069 177 18202563977805524437
12119455 92 17774997960416554085
122479 349 18202002165675558321
12251169 10 18260824917102112084
12897270 3 10015577337563539490
12932764 1 17531232985844045318
14252887 29 15502376716532261784
14445660 50 18114181994675002918
15775835 57 18411700997565684432
17846911 113 18202280286457007633
18186145 218 14979959172378285971
20281407 28 12035447229089458509
20653085 51 16343417409813391224
20671657 53 11169913883349277038
20711983 171 18341893034725757550
20871998 22 14923939020773322858
21119208 17 12751242501617315984
21293036 1 11167935862225962689
22485316 2 13190335785794593921
23235685 24 17989486320502034465
23402539 116 18342727516738138053
23598294 1 18266455588814731402
42 15 17894911793536971034
449060 50 17531248400344689548
449060 62 17988934331579335613

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.19
1.46
1.02
0.19
0.12
-0.04
-2.05
2.19
0.13
0
-0.42
0.13
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.081

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
