6437266
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -2.4135   -1.6965    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.5718   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.5844   -0.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3045   -0.8626   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -0.8871    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -1.6565   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.9201   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    1.5380    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.0029    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -1.3762    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    1.0170    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.6138   -0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2196   -0.5833    0.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1711    1.8256   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -1.0113   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    1.2746   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.9915   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.2648   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.7313   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.8372   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    0.2588   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.9483   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    2.5467    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.2029    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    1.6218    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.3152    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.0961   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -2.4669    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.9530    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    1.3323    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.3504   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.3153    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    1.6382   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    2.7012   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830    2.0932    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046   -1.9249   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.2442   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.2457   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.4107    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  6  0  0  0
 13 15  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437266

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
82
101
113
96
112
93
40
74
107
98
47
6
89
90
109
45
105
18
51
84
19
79
116
117
65
52
114
10
62
97
56
75
31
81
106
86
46
91
102
11
64
85
22
110
103
108
41
33
94
29
88
38
57
68
118
70
44
72
8
43
37
55
25
115
111
119
13
80
66
5
50
120
53
69
20
87
1
63
58
34
17
121
14
61
30
71
3
100
26
27
39
59
78
104
48
2
67
77
95
73
24
60
23
12
28
83
16
36
54
9
76
35
92
99
49
42
15
32
21
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 -0.29
12 0.14
13 0.28
19 0.15
2 0.14
26 0.15
3 0.14
30 0.15
39 0.4
4 0.14
5 -0.28
6 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
3 2 7 8 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0062399200000065

>  <PUBCHEM_MMFF94_ENERGY>
43.7046

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852148940907425
11769659 78 18410006615703205490
11806522 49 18412261701752506066
12500047 106 18262794039137357725
12932764 1 18340499905948363049
13296908 3 17632300064224850309
13705890 14 18040436619901908027
14787075 74 17557135417640914432
15375462 6 18335421317516328756
16945 1 18191312777965080673
17834072 14 18341037537085093658
18186145 218 18131359608674527753
19050596 39 18341897368215890483
200 152 18131340904592756439
20201158 50 18413108364207702899
20281475 54 18339366370122268755
20559304 39 18272653428892094630
20645477 70 18273492364748521183
21501502 16 18335707113303777749
21501925 9 18411973650895937826
22959321 4 18343017791849526552
23402539 116 18263632979790125749
23557571 272 18042104562168012117
23559900 14 18340196419353807920
2748010 2 18272654583932407160
2871803 45 18341045311366464775
3248919 1 17676210190566819409
3286 77 18410284813809766948
57812782 119 18333728022301187683
58051976 378 18264494051612440452
81228 2 16986044388106865609
8809292 202 18337112272026307011
9709674 26 18411703158151012167

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7
1.91
1.12
2.87
0.09
-0.17
1.19
-0.58
0.07
0.13
-0.34
-0.23
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.358

>  <PUBCHEM_SHAPE_VOLUME>
184

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
