5315469
  -OEChem-12171808073D

 38 38  0     1  0  0  0  0  0999 V2000
   -2.8559   -1.1933    1.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -1.5297   -0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2417   -1.8873    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -0.6882    0.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9057   -0.7074   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.8065   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    0.1798    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.5459   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -1.2348    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    1.3009   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.4797    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490    1.5030   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.7882    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    2.3150   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    2.2985    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.5959    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.9614   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -2.4836    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -2.5555   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.1492    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -3.4909   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.3470   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -2.5712   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.3427   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.9546   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -2.2193    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.2866   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.8907    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.7581    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    2.7658   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    1.6981   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    3.1128   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    2.9832    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.7236    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    2.9052   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    1.3867    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.6681    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    1.3677    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315469

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.28
13 -0.14
14 0.14
15 0.14
16 0.14
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
4 0.42
5 -0.14
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
3 12 14 15 hydrophobe
6 5 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00511B8D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.9402

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 17974846168896932718
12077114 3 18334572442973450856
12507560 40 18334577936531911354
13134695 92 17477486404619973495
13294875 104 17246397682381831803
13296909 8 18197768015453988772
13544592 271 18411697656398022329
13764800 53 18410580582358621321
14250199 8 17768246808941124005
14251711 518 17977674426045995796
14614273 12 18130792321099666759
15001771 113 9007066776707102478
15375462 478 18115310114800642139
15775835 57 18272936063066792370
15852999 172 18263639568021829805
16945 1 18116726285766739606
18186145 218 17632311076821502366
18981168 100 17983607150482199129
192875 21 18053079753807480593
20511035 2 18334859372621989718
20645477 56 17986958638407683504
21524375 3 18412537687296730399
21713013 43 11455886975098410729
21947302 44 18122907517105492183
220403 375 18410855421742780455
22112679 90 17693666221879462974
22959321 28 18190469444157024080
23402539 116 17629473370064432751
23419403 2 16468343611607832026
23557571 272 18118148989963565939
2748010 2 18339095790876104087
474 4 18124027928118457721
6049 1 18122091756718840127
81228 2 17555734665713268582
9981440 41 18270666580962498585

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.01
2.88
1.37
2.15
0.36
-0.08
-4.21
-1.29
-1.09
0.77
-0.61
0.47
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.753

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$