81258
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.1130   -1.4201   -0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.5653   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8782    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -0.6165   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.7676   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.5674    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -1.3576   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.3554    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    0.4877   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.6880    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.1553   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.2816    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.6632    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    1.7369   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.4103   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.3392   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -2.3102   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.5952    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -2.3329    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    0.9675   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -1.1556    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    2.1309   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    1.9107   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    0.5745    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    1.9148    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.7118   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    1.6082   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    2.7136   -0.1714 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  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81258

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.14
13 0.66
14 0.06
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.28
5 0.08
6 -0.14
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 5 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00013D6A0000002A

>  <PUBCHEM_MMFF94_ENERGY>
45.708

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333729105376855357
10608611 8 18336264539765518421
11132069 177 18186524285073421247
11543360 7 16558740222463257117
11615756 256 18412551985301205792
122479 349 18411420609268596351
12251169 10 17967255290673428319
12824470 246 14708359004613572715
13675066 3 17313111808933094091
13897977 13 18337397139990225653
14252887 29 12757146871027428292
14445660 50 18334299781364505711
14993402 34 14979951450475422283
18186145 218 18340487768412865774
19050596 39 17967812764754569554
20281475 54 8718827604256633783
20528008 55 18408885114185732887
20645476 183 15410886358222024813
20645477 56 18262244326642342951
212847 35 18272090478986159216
22485316 2 11025805309528110751
22854114 59 18410295796056843559
22926399 37 17274821350765719945
22959321 54 18131632257572410816
22959321 60 18412265059873508811
23557571 272 18271540795807082791
23559900 14 18335705983854297822
449060 62 18413673500172611084
5374978 207 17748828505517517397
548570 60 18341891887537167744
7364860 26 18193556658018107130
76465 3 7781509274943279849
90316 7 16877940503900988349
94968 8 8070026688301984328
9882013 296 17968095386434768292

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.14
1.69
0.96
1.55
0.1
0.2
3.98
1.89
0.28
-0.09
0.41
0.15
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.057

>  <PUBCHEM_SHAPE_VOLUME>
158.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
