22219099
 OpenBabel05082101323D

 37 38  0  0  1  0  0  0  0  0999 V2000
    0.9124    0.1725    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    1.2612   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    0.1030   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0219    0.9126    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.2924   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -0.4137    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    1.4505   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.6221    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.2941   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.4897    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    0.2078    0.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1931   -2.4775   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.3642   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.3468    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -3.0618    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.7074    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    0.8577    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -0.2714    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.7477    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.8808   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.5098   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    2.1377   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    2.9236   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    3.4132    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    2.5973    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.3436   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -2.4945    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.7290    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -3.2600   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -2.2270   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.4775   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    2.3152    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    1.2248    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.3864    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -2.3359    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -3.8174    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -3.5659    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  1  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22219099

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
8
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.29
11 0.42
12 0.14
13 -0.29
26 0.15
27 0.15
3 0.56
31 0.15
5 -0.28
6 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
3 2 7 8 hydrophobe
5 1 3 9 11 13 rings
6 2 3 4 5 6 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0153095B00000007

>  <PUBCHEM_MMFF94_ENERGY>
32.7931

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18046060454548642715
12423570 1 12284112594460196057
12491281 212 15698012850342489865
13024252 1 16226588771665571281
13027679 85 17691978059335129390
13172582 1 18266188420484411563
13380536 237 18191014604334949311
14614273 12 18334570244203266693
14817 1 11881227829849590182
15490181 7 18342453703740470790
15557651 10 17775280556079217449
15852999 172 17970887999961705797
16945 1 17676208017234005965
20082192 1 17460614527440412573
20511035 2 17976827484470639823
21501502 16 18050300162969147979
2334 1 18339929323827344814
23402539 116 17913475011557782302
23419403 2 16745606381211512166
23559900 14 18129401332359938358
27216 239 16626281194696750888
2748010 2 18411707577365969527
5084963 1 18041856012177860364
5255222 1 18195827170861025359
54338 74 17979340186119917162
7364860 26 18126854785050049586
81228 2 17980758556378412442

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
3.45
2.86
1.28
0.7
1.55
0.23
-0.95
-0.94
0.11
-0.12
0.12
-0.33
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.991

>  <PUBCHEM_SHAPE_VOLUME>
174.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
