6536347
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.0007   -0.3858   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.3370    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.3806   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -0.6935    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -0.5587   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -0.4437    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    0.2064   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    1.3624    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    0.0237   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692    0.9683   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -1.1969    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.0068   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.4179   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.7466    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.4805    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -1.2812   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.4929    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.0575    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.1332   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.3626    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.4059    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    1.1669    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    1.8312   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    1.3441   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.4604   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.7622    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.8702   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.9030    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463   -0.9220   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  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
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6536347

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
16 0.15
19 0.15
2 -0.28
29 0.4
3 0.14
4 0.28
5 -0.29
6 0.28
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0063BC9B00000009

>  <PUBCHEM_MMFF94_ENERGY>
12.746

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14634868652124056927
11401426 45 14056997243882778927
12932764 1 15913039868584052246
13690532 89 18409445860715546682
14123238 8 16487251084289537794
14325111 11 18186803565168869138
15048467 5 18261110747656046885
15501527 24 18342463694219640228
17834076 25 12829489237907167087
187816 3 18412546522287044899
200 152 18410290298530431203
20279233 1 16225772908826977648
20528008 55 14201400494961457860
20645477 70 17894627007737074282
21119208 17 17821726135250572903
21293036 1 18409730676960412340
22926399 37 18334300902330208860
22959321 54 18339647840698880784
23048698 100 18186523194183292042
23402539 116 17988917847199383245
23402655 69 18333729108949051732
23532345 1 17458351874935206900
23557571 272 16702037343438732665

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.2
1.13
0.91
1.76
0.1
-0.12
-0.81
2.1
-0.57
-0.19
0.06
0.21
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.384

>  <PUBCHEM_SHAPE_VOLUME>
140.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
