5365992
 OpenBabel05082101313D

 46 45  0  0  0  0  0  0  0  0999 V2000
    1.6120    1.5029    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.4390   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -1.8749   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.4952    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -3.1548   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -0.2365    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    1.7179   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    0.2653   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    1.9488   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -3.5623   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.9801    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    2.3936    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    2.6760    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -0.7010   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.6762   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.0369    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.5109    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.0271    1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.0643   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -2.0155    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -2.3225    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.3370   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -3.0081   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -3.9709   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.4229    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    0.0013    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    2.3697   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.0287   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.1913   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.0357   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -4.4806   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -2.7818   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.7463   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.5697    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    3.0998   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    3.4484    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -1.1558   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    0.5980   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315    2.1099   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    2.0977   -2.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -1.3319    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -0.0229    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    0.2230    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.5637    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -2.8933    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.3952    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365992

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
18
71
66
74
79
60
34
93
90
87
8
33
23
81
82
10
5
96
58
72
2
17
75
40
7
76
61
28
86
63
84
70
11
65
80
44
21
36
95
94
98
38
31
6
4
14
41
85
37
77
43
92
68
19
52
22
59
97
56
24
12
25
91
73
53
49
29
88
16
3
83
55
26
20
35
45
78
46
89
42
48
47
54
67
50
9
13
62
27
15
57
32
64
51
69
30

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 0.66
12 -0.29
13 0.42
14 -0.29
15 0.14
16 -0.28
17 0.14
18 0.14
2 -0.57
34 0.15
37 0.15
6 0.06
7 0.14
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 16 17 18 hydrophobe
4 3 4 5 6 hydrophobe
4 7 8 9 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0051E0E800000012

>  <PUBCHEM_MMFF94_ENERGY>
11.7862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17840878686833929955
10708813 3 17910948372623870439
12596602 18 16342840162072077665
13402501 40 18336263461897895955
1420 336 17046539376227761350
14251705 54 18339358565744633610
14251740 79 16320637332804916270
15003188 3 18190199952582746579
15635459 17 18338509755589822767
19930381 70 17768792183914796279
20397935 3 17677066710082879746
20765182 20 18265915685777113955
238 59 18051939719226148543
35225 105 16696689559652489543
445580 42 16968027636034757394
5282274 181 18124325066577146251
539174 4 17775015569793432915
568465 68 18200293511969266032
8809292 202 18119519943181310754

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.34
4.1
1.73
1.73
1.6
-0.15
2.05
2.17
-1.59
-1
0.68
0.33
1.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
673.457

>  <PUBCHEM_SHAPE_VOLUME>
223.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
