5362581
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.0835    2.0804   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.9001    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -0.3159   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.7977    0.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7572    1.3371    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7986    0.8504    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.9942    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0298   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    0.1524   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    0.6605    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.7358   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.2276    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.9258   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -2.2764    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.8743   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -2.5868    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.8686    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    2.7576    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    3.4432    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    3.7753    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.2829   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    1.1744    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.2716   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.3686    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -2.5241   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -2.8732    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.3230    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -2.6971   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660   -1.3508   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -3.6470    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -2.3362    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -1.9949    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362581

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 0.28
15 0.14
17 0.1
2 -0.43
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.05
6 -0.03
7 0.09
8 0.72
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 9 10 11 12 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>
0051D3950000001B

>  <PUBCHEM_MMFF94_ENERGY>
34.602

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409737282662519539
11067466 332 17611754800353996869
11471102 22 17703495662805853360
11578080 2 17025120099624297996
12500047 106 17973999553696854076
14115302 16 18186803552157354101
14817 1 11176690478638503133
16752209 62 18043798806543551477
16945 1 18041830719052313104
20645476 183 17751927912821583957
20645477 70 17759234494554893731
20871998 22 18265619964462005739
21452121 199 18116149055131188724
21665056 4 17831584175726293322
21731516 1 18190479309739328571
22721475 48 18201440238098303324
23526113 38 18267280179954694157
23559900 14 18337944590102936594
2748010 2 18340475776679389909
31174 14 18051699042476338443
568465 68 17489868207197946026
576247 118 18058193724153348948
7364860 26 17908431603329086745
81228 2 18128261086218354209
8809292 202 18198622134040892254

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.43
2.96
1.25
1.66
0.48
-0.11
-5.17
0.24
-1.74
0.84
0.01
0.06
0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.729

>  <PUBCHEM_SHAPE_VOLUME>
179.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
