19223
 OpenBabel05082101303D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -2.6708   -1.3339    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.5839    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.7713   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    0.0816    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.4859    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    1.2766   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.9795    0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0240    0.4319    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    0.3767   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.5356    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    1.7409   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -0.9519    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -1.7391   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.5769   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    1.8556   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -0.5896    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    0.7558    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    2.3507   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.0516   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.3057    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.0267    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    0.0350    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    1.5137    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.3680   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.3610   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    0.4203   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.9045   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.0904    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    1.4134   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    2.8160   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    1.5954   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -0.6622    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -1.4771   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -2.8353   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4519   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  1  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19223

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 0.06
12 0.45
13 0.28
2 -0.57
32 0.06
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 4 8 9 hydrophobe
5 3 5 6 7 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00004B170000001F

>  <PUBCHEM_MMFF94_ENERGY>
34.8974

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18114173129725406119
12932764 1 18340211889625859637
13296908 3 17385726923579489569
14144814 61 18202290224932248153
15239191 94 18408324393272884814
15375462 189 18270127944703018456
17834072 8 17968369053398454941
18186145 218 16153423965229117468
19422 9 18341051899355549766
20279233 1 17240482550015465985
20281475 54 18412263968983502916
20645477 70 18260543424713488734
22169311 14 17489862735161399098
22485316 2 18411415146075535604
23402539 116 17561072584961400277
23598291 2 18411140242409162124
3248919 1 17561091314638453997
573450 72 17917992767608012593
58051976 100 18260261919835414015
581208 293 18261107530398357864
633830 44 17313100869160936644

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.81
1.73
1.09
3.5
0.36
-0.25
2.28
-0.38
1.08
0.4
-0.87
0.02
-1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.002

>  <PUBCHEM_SHAPE_VOLUME>
162

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
