62348
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.7207    1.4123   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.2069   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.3964   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.3188    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.7011   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    0.4071   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.6328    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -0.9069   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.0048    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.9268    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    2.0802    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    1.7381   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -2.4342    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -0.2604    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.5286   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -2.9548    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    2.5660    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    1.3769    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    2.8469    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -2.1629    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    1.5973   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62348

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
9
4
8
5
11
6
10
3
7
12
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.28
12 0.15
13 0.15
16 0.15
2 -0.53
20 0.45
21 0.4
3 -0.68
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 0.08
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 4 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000F38C00000008

>  <PUBCHEM_MMFF94_ENERGY>
38.7871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17403456767673275150
12423570 1 8107977920713631038
13380535 21 18267317434110707438
13380535 76 18338509725430008759
13839132 238 18342748385905101652
14325111 11 18409728461189804300
16945 1 18339080509446047406
193761 8 18266176141073042711
19973954 147 18411699876816544828
20653085 51 18340781351071019874
20871998 184 18127416867404363630
21040471 1 18266176141056848206
21501502 16 18338232661374278506
23552423 10 18261672567363169054
23559900 14 18270972242123938390
2748010 2 18337392630185069574
5084963 1 18273216430153008570

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.85
2.17
0.67
1.22
0.06
-0.03
-1.73
-0.19
-0.78
-0.21
-0.12
-0.08
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.376

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
