6437207
 OpenBabel05082101313D

 55 54  0  0  0  0  0  0  0  0999 V2000
    0.1321    0.1654   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.9891   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.1664   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2518   -0.7811    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -0.5051    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6167   -0.1166   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    0.4841   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7549   -1.0852    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.1625   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1135   -0.4198    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.8056   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -0.5868    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.3036    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -0.1298   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.9800   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.1297   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -1.0236   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    1.4740    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921   -0.6776   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732    0.7153    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731   -1.7253   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479    1.0147    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    0.5775   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690   -1.6392   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -1.1774    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.9061    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -1.3524   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7103    0.2351   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6886    0.7644    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    1.3265    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    0.9045   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513   -1.4523    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7020   -1.9565   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.5500    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.9932   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2630   -0.0670   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2103    0.4359    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9122   -1.1303    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -1.6084    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.6571    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -0.1445   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540    0.9123   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.8216    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    1.3702   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.7210   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   -2.0735   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.2186    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    2.3792    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    1.7415    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    0.7516    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    1.0130   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    1.4710    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -1.4996   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502   -1.7526    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886   -2.7289   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437207

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 0.66
12 0.14
13 -0.28
14 0.14
15 0.42
16 -0.29
17 -0.29
18 0.14
19 -0.28
2 -0.57
20 0.14
21 0.14
45 0.15
46 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 18 hydrophobe
1 2 acceptor
3 19 20 21 hydrophobe
4 12 13 14 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
006239570000000C

>  <PUBCHEM_MMFF94_ENERGY>
11.7923

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17489587865701945134
10883706 142 13398631650086497725
11463208 3 18340489959833624318
11638347 137 17346602967417049343
14123256 10 14996282518046858758
14202775 3 18409736166530984283
14251764 18 17632858621096595344
14251764 46 17346881152501383119
14344974 52 11602833419012180055
15510794 2 18335703879562760211
15690457 1 18412262843965932543
1818759 1 18260550026442518491
20812841 46 16917343762904922216
21095086 128 18335420149696472962
21150785 3 14851604379843488863
21267235 1 18407759231105591469
21362267 20 18342736356019691447
232437 2 18408323289687991743
246663 6 18408605859369491071
33684 2 17603585231617965791
5283156 175 18040436586296465854
59521099 67 17749395892837659164
636775 8 15502665927868426411
67123 10 18407760343491194782
8209 1 16805323292545537342

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
40.01
1.32
0.79
40.29
0.14
-0.12
-17.91
-2.62
-1.59
-0.05
-0.45
0.17
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
783.666

>  <PUBCHEM_SHAPE_VOLUME>
263.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
