21265
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.4859   -0.8050    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.3522   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    0.0573    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.0544   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.0836   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.1447   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    1.3209    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -1.1629    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.3220   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    1.2475    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -1.1175   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    1.0807    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.1851    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -2.0150   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -1.1639   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    1.0347   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    1.5279    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    1.2166   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.1960   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -1.0132    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -2.0729    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720   -1.3445    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    2.2373    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.9869   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.9364    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -2.2692   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -0.3149    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21265

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.28
4 0.42
5 -0.29
6 0.09
7 0.14
8 0.14
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 7 8 hydrophobe
6 6 10 11 12 13 14 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>
0000531100000033

>  <PUBCHEM_MMFF94_ENERGY>
41.0354

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410008815301636461
11132069 177 18409451370942121389
11401426 45 18187362138619148765
11806522 49 18337670935665754831
12251169 10 18410293622634612796
13167823 11 18408038498838461642
13214271 11 18343862221132719773
13675066 3 17748829592022826476
13897977 58 18343023319340781957
14123238 8 18272089417638516133
14251718 22 8430302546525730234
14445660 50 18343025462571517905
15375358 24 18273218569125914879
15536298 74 18271530784275394830
18522853 276 18411140251152135733
19050596 39 18411136918225813650
200 152 18342448275508366415
20279233 1 17989212525116714343
20645477 56 18266184941962140229
20645477 70 16558479573788370030
20711985 327 17749395866291608436
20828058 44 18341895177524229923
21339142 126 17894627007425500357
21501925 9 18261394476762249828
22485316 2 18260545623610033226
22854114 59 18201719565675781520
22959321 60 18202278143447473720
23402539 116 18272081696052235349
23557571 272 17774176629262257341
23559900 14 17987241023701521174
42 15 18259984847279439314
449060 50 18131636677009154205
5104073 3 18411421704358436322
5374978 207 18411135831736160000
573450 72 18336257972871429131
77779 3 18341896281568130402

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.04
1.48
0.76
5.14
0.07
0.01
0.27
2.26
-0.02
0.03
0.22
-0.02
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.511

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
