7193
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.7986   -0.4976   -0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.6057    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.3953    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.8083   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.1490   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    1.1224    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.8389    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.5392   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.2087   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.2286   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -1.1084    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.9178    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -1.4191    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -0.4059    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.8795    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.8984   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -0.5679   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.9313   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.5611   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    1.4244    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    1.7212    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    1.4170    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -0.0719    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -1.0606    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.7668    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    2.2624   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -1.9135    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    1.7065   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -2.4494    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -0.6478    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7193

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
45
40
26
18
44
6
46
14
49
2
42
35
27
17
7
47
39
37
3
30
38
5
48
16
12
25
20
21
4
41
31
11
15
24
19
33
9
13
22
43
32
29
34
10
8
36
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 0.28
8 0.63
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 9 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>
00001C190000002D

>  <PUBCHEM_MMFF94_ENERGY>
44.0627

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17489869336489228980
11615757 297 14979954774326526043
12932764 1 17894632526141918876
13296908 3 18272655631809358550
13675066 3 17676206836387122529
14144814 61 18333732399089179083
14252887 29 18271535268205076762
14289901 80 17346596374362427975
15219456 202 18060421313220588172
15375358 24 18202280286498965237
15375462 189 17967249775856253712
16945 1 18410864231031629013
17834072 14 18343016696859868805
18175812 5 17989207027595271444
18186145 218 18113901537336516324
20279233 1 18130791148462441775
20510252 161 18272654515439862113
20528008 55 17418092113674268175
20645477 70 17131553821297860158
20715346 28 17846502521322123319
21501925 9 18339641243285781013
22485316 2 18113894966115681009
2255824 54 17095818718859556876
232386 152 18334015012042540015
23402539 116 18342447137516145237
23463225 33 17895193264287513291
23532345 42 18413388748220314500
23557571 272 18408885109801510716
23559900 14 18269843034221794222
23598291 2 17604447222616095092
296302 2 17560801043505216201
474 4 16517674678652553716
5902787 121 18337392741996377609
69090 78 18060697299751522687
7364860 26 18196937892348864176
77492 1 17530971262873367679
81228 2 18055655926826258969
9882013 296 17988920127911465170

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.49
1.42
1.1
0.88
0.13
0.08
-0.43
-0.91
0.41
-0.17
-1.12
-0.18
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.613

>  <PUBCHEM_SHAPE_VOLUME>
160.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
