6437469
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -2.5191   -0.4685   -1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0815    0.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9818    1.1841    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.3211    0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1644   -1.6847   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.7312   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    2.5154   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.4734    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    0.0717   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -0.5410   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -2.4295    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.2558    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -0.6512    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.2352   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.0759   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.4539    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    0.3243    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.2875    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.0417   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.5133   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.4860   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.3189   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.4498   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    2.8333    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.5971    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    2.2715    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    1.7970    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.3071   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.7722   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436   -2.6247    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -3.3694    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.2104    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.5534    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.0511    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.6971    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -0.7064    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124    0.0222   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    1.6366    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    2.2259   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    1.6080    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  1  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437469

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.29
12 -0.12
13 0.14
14 0.49
15 0.06
2 0.14
21 0.15
28 0.15
29 0.15
3 0.14
5 0.14
6 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 16 hydrophobe
3 3 7 8 hydrophobe
6 2 3 4 5 6 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00623A5D0000001B

>  <PUBCHEM_MMFF94_ENERGY>
37.6522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334856087172312241
11031198 65 18113622274373581375
11715629 250 18341884199936247357
12326174 3 18341039766431797170
12654215 9 18335144189368015092
12716301 132 17823992331900194914
12932764 1 18336257960350387687
14178342 30 18335131050957548931
15210252 30 17677348124962139500
15852999 172 18126276678620965810
16752209 62 16271368479325886315
16945 1 18200889456003496306
18186145 218 18335980883515146373
19862831 5 18272097084323957553
20645476 183 17846777425479120823
20645477 70 17704357658193966653
21486144 27 18113900464011430039
21524375 3 18051114093584343352
21947302 44 18337112362331253418
2255824 54 18410573976646094582
23402539 116 18412828001912222236
23419403 2 14934439498790323008
23493267 7 16661225735595307434
23598291 2 18200864089958418503
25 1 18259992556339605634
2748010 2 17836103521304891280
3060560 45 18272652329037777462
474 4 18267580384899154521
58051976 378 18196360644860485407
7364860 26 18060697277986321216
74978 22 18272373074780496559
7832392 63 18272652329243648101
81228 2 16241495619587068419

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.45
2.14
1.49
6.43
0.09
0.12
1.88
0.91
-1.37
-0.54
-0.17
-0.31
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.896

>  <PUBCHEM_SHAPE_VOLUME>
191.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
