5367706
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.5201    1.5544    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    2.3972   -1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.4332   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.9517    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -1.3201    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -2.6461   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.3054    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.9986    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    1.7320   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.8621   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    1.0648   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    0.2732    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    0.3757   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.4161    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.3647    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.3400   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.8906   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.8883    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.5902   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.1865    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.4964   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -3.7188   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.9057    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -2.2977   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -0.8410   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -1.9518   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.6361   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    0.2606    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    0.4152   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -0.9804    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.8991    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367706

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
20 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
4 0.28
5 -0.29
6 0.14
7 -0.29
8 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051E79A00000055

>  <PUBCHEM_MMFF94_ENERGY>
49.6973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411138077624208585
10702982 57 18125438863176023191
12423570 1 11482060239490877267
12524768 44 18121223073712764923
13132413 78 14232899742045241272
144361 1 18340753923088315715
14817 1 11906324221529569359
15775835 57 18341612667528862294
15881359 60 18118670260984400859
16945 1 18113902697151993377
17990270 104 18123749751275404890
20201158 50 18188487969442621835
22713034 7 18057044614190672843
22802520 49 18045776789112321849
23419403 2 16748681779606007368
2748010 2 18336261254416366476
2897 32 18268697493023448262
353137 74 17691664002530964950
528862 383 18412823590516650367
576247 118 17548174075904850027
81228 2 16826161546094966288

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.76
2.68
1.36
0.86
0.66
-0.02
-0.15
0.51
-1.36
-0.92
0.4
0.24
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.261

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
