6943
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.2918   -2.1604   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.2949   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    0.2354   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -0.9193    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.5982    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -0.9903   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.4236   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.0280    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    1.3860    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    0.1601    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    0.2778   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -1.1688    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.6983    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -1.7953   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    2.4716   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.5585    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    1.7714    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    2.4023   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -1.9758    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    2.3105    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.1309    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.9032   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6943

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.45
3 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001B1F00000003

>  <PUBCHEM_MMFF94_ENERGY>
34.335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14655095654438472751
12524768 44 18341057414130442326
14325111 11 18410856564008889237
16945 1 18267305330977100911
18185500 45 17832988621536985902
193761 8 14159177676723630431
19973954 147 18411703179435639200
20645464 45 18059292166693107120
20871998 184 17912372222859435966
21040471 1 18338239361581029252
23552423 10 18260269680672519174
241688 4 17042328237960812170
2748010 2 18409732884562968709
29004967 10 15357971295851467972
369184 2 18412823611806786089
5084963 1 18130787832620958698
66348 1 18409731793662406824

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.49
1.93
0.64
0.52
0.24
0
-0.52
-0.32
0.22
-0.03
0.04
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.696

>  <PUBCHEM_SHAPE_VOLUME>
116.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
