5463913
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    3.5480   -1.7748    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    1.1266   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.2722   -0.5994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5750   -1.4791   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7876    1.2524    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.3255   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    2.2776   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -1.1793    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.0284    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.3918    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.0523   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.5809   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.6924   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.6161    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.7962    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -0.3680   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.3008    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.1097    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    1.4571    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    1.1338   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    0.6786   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    2.3529   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    2.1135   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2366   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    2.4065    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -2.0110    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.1406    2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.3353    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -1.3600   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -2.3202   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -2.9656   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.6569   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.7747   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.5143    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0371   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    2.6829    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.6287    1.1626 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  6  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  1  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463913

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.29
12 -0.14
13 0.49
14 0.06
26 0.15
27 0.15
28 0.15
3 0.14
32 0.15
4 0.14
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
3 2 6 7 hydrophobe
6 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00535F690000004A

>  <PUBCHEM_MMFF94_ENERGY>
39.1028

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18192998333722663205
11132069 177 18343301504768065984
12173636 292 17418383496987458971
12251169 10 18272099287716014138
12696612 119 18339654433336387116
12916754 54 18201999954020913902
12932764 1 18409738348215205734
13024252 1 16732989700115354483
13296908 3 18040438776334238562
13693222 15 18334296500194127474
14817 1 13775493946199880265
16945 1 18059024877592292671
18186145 218 18201726141597921622
18981168 100 17631715171452228544
200 152 17988069093026717031
20449540 30 18200027477083485933
20525323 117 18340209682012227766
21501502 16 18343021116402165906
21524375 3 17611177161681404565
22112679 90 17341556372375555791
2306618 200 18272645714666510177
23388829 49 17982735469520879661
23419403 2 17271974809882796587
23557571 272 18201442527373953166
23559900 14 18338219489321121586
2748010 2 18408886243635557428
3248919 1 17418092088073262998
69090 78 18336259038334528765
74978 22 18342173311417297998
81228 2 17967809431707428589

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.94
2.27
1.3
5.99
0.25
0.23
-0.89
0.71
-0.36
-0.43
-1.27
0.05
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.664

>  <PUBCHEM_SHAPE_VOLUME>
179.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
