6651
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.6419    0.0096   -1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.0596   -1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -0.0151    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8989    0.0060   -0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0013   -1.2794    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.2527    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.2589   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    1.2677   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.0010   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -0.0118    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.2088   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.2986   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.0251    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.3526    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -2.1968    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.1746    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.2924    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -1.4222   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -2.1370   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    2.1472   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.4367   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -0.0145    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.8599    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.8921    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -1.1200   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.3023    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.1449   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.1564   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.2342   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    1.5149    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -0.8006   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.0571   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  1  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6651

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
31 0.4
32 0.4
4 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000019FB00000004

>  <PUBCHEM_MMFF94_ENERGY>
38.2908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18339373967407712393
12138202 97 18189609630512187686
12423570 1 8141822619467121993
12897270 3 17895189969999923101
12932764 1 17167861950162888803
13024252 1 16298677182062030689
13571099 52 14996549698987462061
15310529 11 18413675716133051620
15775835 57 18334861627411085657
16945 1 18408881802670995618
17844478 74 17968108533435195577
18186145 218 18334581230550268180
20201158 50 18272088301226691550
20653085 51 16877952624166587940
20711983 138 13542201454055460972
21028194 46 17458067057788131154
23235687 12 17561366158037745620
23402539 116 18272927202749766076
23419403 2 12983208999406732667
23552423 10 18338515244505227682
2748010 2 18264492960643274314
29004967 10 15410610363544299570
353137 74 18408321081663449104
369184 2 18410579491304799442
5084963 1 17168440284699720178
528886 8 17489593371860522595
57812782 119 16443066127063686385

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.09
1.44
1.18
0.05
0.02
-0.13
-0.03
-0.49
0.45
0.15
-0.36
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.995

>  <PUBCHEM_SHAPE_VOLUME>
139.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
