61771
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.4511   -2.1742   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.1940   -0.7866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1360    0.5016    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0861    1.3296   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    1.4272    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -1.1030   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.1025    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -1.0440    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.6587    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.8359   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.4109    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.0413   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.5989    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.3002   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.1197   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    1.7183    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    2.2137    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.1872    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.1150   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.9322    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.9925    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.5730    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -0.8657   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    1.8485   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    2.6835   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.0429    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -1.3334    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    0.3432    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.0922    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61771

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
12
6
4
21
18
7
15
11
13
19
1
14
10
5
16
8
9
17
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F14B0000000C

>  <PUBCHEM_MMFF94_ENERGY>
14.6815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336827588719445659
12382932 28 18337401547032925043
12423570 1 13786799506623705598
12696612 119 18334299742636089921
14761567 1 15021606048650509116
15775835 57 18199188566933423960
16945 1 18260822747853425394
17990270 104 18337390418197641275
18185500 45 17688575483184953350
20653085 51 14116945989199015162
20653091 64 17894921697763372768
20820808 20 12103568601638624506
21040471 1 18269834379720248156
2748010 2 18195241122636874350
5084963 1 17703780448964965804
528862 383 17605270885938392884

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.93
1.89
1.01
2.27
0.02
0
0
-1.58
-0.2
0.36
-0.14
-0.14
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.473

>  <PUBCHEM_SHAPE_VOLUME>
132.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
