219672
 OpenBabel05082101313D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.6459   -1.7451   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.2929   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.1357    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -1.2406    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.9243    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    1.3289   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    2.6244    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -0.9621    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.5974   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.4542    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.2938   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    0.4370    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    0.8110   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.2001   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.1728    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    0.2380    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -2.5223    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -2.6282   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4418   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    1.3850   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    2.2015   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    2.8084    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    3.4582   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    2.6314    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -0.9922   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.7478    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    0.5859   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    0.8375    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.5047   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  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 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
219672

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
24
32
19
27
29
30
31
3
21
9
25
26
13
15
2
14
18
20
17
16
4
10
22
6
7
11
23
12
8
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
4 0.45
5 0.2
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 6 7 hydrophobe
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00035A1800000018

>  <PUBCHEM_MMFF94_ENERGY>
29.9116

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17832997417819840803
11471102 22 14418129664724803622
13296909 8 18191279715723496344
13693222 7 18188779331381423541
13764800 53 18337402551828535761
13839132 238 18341618062166087204
14614273 12 18335137592224414951
15276787 5 14202240393022765157
15775835 57 17894633634386100916
16945 1 17896324794965020202
21922407 69 15576153963698335273
22802520 49 17987815011509526278
230 275 18265330595156102232
23402539 116 18128811035358401190
23557571 272 18272089452019431514
23559900 14 17842290164567169006
25610 171 18337957920890275746
2748010 2 18339088094247522455
430814 3 17827672186390196373
5084963 1 18200605781824435386
549884 4 17341537345116806632
81228 2 18338248149347919659

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.28
2.19
1.28
0.72
0.3
-0.14
1.17
-0.53
-1.68
0.2
0.42
0.2
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
527.811

>  <PUBCHEM_SHAPE_VOLUME>
153.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
