5273468
 OpenBabel05082101313D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -1.1516    2.7670    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    3.3857   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.3175   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.1990    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    1.9687    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -0.5018   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    3.0593   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -1.6542    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    3.7420    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -2.3792   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    2.5618   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    1.1537    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    0.1649   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -1.2712   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -1.7009   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -2.2011    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -3.0603   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -3.5605    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -3.9901    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.0822   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    0.9065   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.5425    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6135    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    2.4102    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    1.2001    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.8866   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    0.2230   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    2.6130   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    3.8115   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -2.3694    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -1.2716    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    4.5551   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    4.1881    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -2.8034   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -3.1976    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -1.6993   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    1.0071    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    0.3946   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -1.0156   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.8839    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -3.3958   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -4.2847    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -5.0486    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  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 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5273468

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
11 0.71
12 -0.14
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0050777C0000001E

>  <PUBCHEM_MMFF94_ENERGY>
34.8299

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17769629209007070511
12107183 9 18197798772174043931
12990986 174 18410289225221201890
13631057 29 18268156538378713348
138480 1 16032954491941625752
14251757 5 18337959974575765254
14866123 147 18412831261765922307
14916288 52 18339360884979624100
15042514 8 18411141303202910505
15352361 1 18267020738107522834
15422964 175 17907005528253346213
16719943 64 18050002199771581290
17627616 140 17759518872254152886
17859628 97 18193277377653270113
19930381 70 17761489596486149818
20531524 4 17984726440798929614
20645477 70 16461345809235264547
20775530 9 18198630019563969898
23466295 7 18411427189290226536
23559900 14 18123463049312835051
56633871 153 18341343283191649555
59682541 52 17407086213462376407
6433294 58 17473545127843862274

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
9.75
6.37
0.74
16.86
1.21
0
-10.99
-0.78
-3.93
0.08
0.12
0.18
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
749.286

>  <PUBCHEM_SHAPE_VOLUME>
225.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
