16299
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.4593    1.6530   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    1.9705    1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -1.3563    0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -0.1062   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.2688   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -0.6882    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.3400   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.9238    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.4582    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    1.4411    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.8884    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.9355   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.7955    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.0284   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -1.3371   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.7753   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -0.8363   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.6050   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.6563   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -0.9765    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.0505    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    2.2555   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    1.0225    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.6804    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -2.6527   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -2.4084    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    1.9975   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -2.8606    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.3852   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951   -2.0434   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.6223    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16299

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
7 0.28
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 8 hydrophobe
6 9 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
00003FAB00000051

>  <PUBCHEM_MMFF94_ENERGY>
44.5255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410004412675373335
13549 16 17821723923047049085
14289901 80 15841550764891384262
16945 1 18261957456970391569
17834072 14 18201995543041748560
200 152 18413388739609313550
20201158 50 18413113878634280030
20645477 70 18271528718253272223
20671657 53 18408605872555339956
22802520 49 17970071256169519537
23419403 2 17913455091673945888
23557571 272 18059853931125077370
23559900 14 18412537730821702080
2637199 183 11095878328771244658
2748010 2 17109318741489601739
5262128 65 18057070006522448676
537710 114 18409165480797241011
57005193 9 18259979367112309034
81228 2 17487361273004438848

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.86
2.09
1.12
2.99
0.1
-0.08
2.72
1.78
-0.04
-0.53
0.31
-0.24
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.48

>  <PUBCHEM_SHAPE_VOLUME>
169.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
