5357156
 OpenBabel05082101313D

 72 72  0  0  0  0  0  0  0  0999 V2000
    0.0416   -1.8863   -1.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.7358   -1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.9382   -1.8479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9810   -3.1232   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    0.0050   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    2.9738   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -3.0786    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    0.1103   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    1.5033   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -0.8067   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.5356   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.1056    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    3.7165    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.8486   -2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    0.9092   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    1.4181   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    0.6849    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -2.4312    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -3.6847    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -0.0157    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    3.6559    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073    0.9197    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    3.2344    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -2.3900    2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -3.6434    2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -2.9961    3.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    2.3096    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    0.6085    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    2.7020    2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    3.2573    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.0836   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -3.1971   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -4.0547   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.9438   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    0.7967   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    3.4673   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008    3.0734   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    0.1314   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.9226   -3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.1991   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -0.7710   -3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -0.7094    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    1.0279    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    3.3422    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    4.7722    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -1.7712   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    1.5415   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    1.3498   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    1.7416   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.2244   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.7024    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -0.3536    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8105    1.0973    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -1.9652    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -4.1914    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -0.9911   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    4.0254   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -1.8873    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -4.1149    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.9640    4.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203    3.0449    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.4417    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    2.5558    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462    1.2883    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324    0.7263    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   -0.4150    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    1.6671    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    3.3011    3.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    2.7093    2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    3.9047    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.2477    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    3.6280    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  6  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 20  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 24  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  2  0  0  0  0
 19 55  1  0  0  0  0
 20 22  2  0  0  0  0
 20 56  1  0  0  0  0
 21 23  2  0  0  0  0
 21 57  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  2  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5357156

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.56
10 0.42
11 0.42
12 0.14
13 0.14
14 -0.29
15 -0.29
16 0.14
17 0.14
18 -0.15
19 -0.15
2 -0.56
20 -0.29
21 -0.29
22 -0.28
23 -0.28
24 -0.15
25 -0.15
26 -0.15
27 0.14
28 0.14
29 0.14
3 0.56
30 0.14
4 0.14
46 0.15
47 0.15
5 0.14
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.14
60 0.15
7 -0.14
8 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
3 22 27 28 hydrophobe
3 23 29 30 hydrophobe
4 5 8 12 20 hydrophobe
4 6 9 13 21 hydrophobe
6 7 18 19 24 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051BE640000001A

>  <PUBCHEM_MMFF94_ENERGY>
48.886

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.736

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18202282515317992751
12717326 25 17531527560772131482
13726171 33 17772194111831268665
16067690 210 18341597223217213848
16112460 7 18188766125148441858
16120349 306 18194683657462711029
16993438 75 18202285814359668128
19438510 23 18341612564349589327
20771845 38 16805865334862399851
21716022 299 10706493127319100299
35225 105 18261405468058541379
445580 42 18335987557525241168
4616759 239 18117539938237228880
4742675 86 17702688573894595929
5104073 3 17532087379810074756
7226269 152 18343012294455197620
7288768 16 18263935349687448349
9981440 41 18343586222081556543

>  <PUBCHEM_SHAPE_MULTIPOLES>
605.65
15
5.76
3.05
43.31
0.3
-0.88
-12.5
-2.18
-7.94
-4.2
-1.78
1.72
1.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1189.688

>  <PUBCHEM_SHAPE_VOLUME>
362.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
