5193
 OpenBabel05082101303D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -0.1642    0.8647    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.9722   -1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    2.1376   -0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    1.5389    0.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.1221   -0.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.3992    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.1809   -0.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2020    0.6192    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -1.6081    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.3702   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    0.6956    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -0.8526   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    1.1388   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.7256    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.3305   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    1.4902   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -3.9310    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -0.5558   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    1.4110    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.2164    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.3809    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -1.9430    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.7060   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    1.1291   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    2.2509   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    0.3834   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    2.0429   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.3572    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.1040   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -2.5850   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.6125    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    2.2669    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    1.8635   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -4.7165   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -4.1571    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5193

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
15
7
6
9
12
8
5
2
3
14
13
4
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.57
12 0.57
14 -0.29
15 0.69
17 -0.3
2 -0.57
28 0.37
29 0.37
3 -0.57
30 0.15
34 0.15
35 0.15
4 -0.49
5 -0.49
6 0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 11 12 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000014490000000F

>  <PUBCHEM_MMFF94_ENERGY>
57.9171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18337674242563537422
12423570 1 14617471105460406144
12532896 13 18409725205351496975
12716301 132 18124858303782946339
12725867 57 16678325065394583700
13955234 65 18191304867442352345
14617773 55 16883250217244513672
14817 1 10437420452511121899
15001771 113 17112691489118196279
15852999 172 18343302591357771066
16945 1 18122352280781504527
18186145 218 18341906151324017805
19765921 60 18272362070937082201
201361 129 18198065772768198449
20645477 70 18127682739587418309
20711985 344 17831002894863145434
20820808 20 18412261701325264201
21452121 199 17324062751272196595
21501502 16 18337379560789504726
21524375 3 18187071884428981361
21930827 45 18195230333599898937
22112679 90 17181397200563094923
2255824 54 18268422426554544783
23419403 2 17696521443334539423
25 1 18272369771666036637
2748010 2 18189637023687247991
3060560 45 18262231127959851325
458136 41 18337677421382713873
6442390 28 18338239366435360683
68419 9 17318970148213584976
7364860 26 18048307856484433687
81228 2 17756973876782336243

>  <PUBCHEM_SHAPE_MULTIPOLES>
322.28
4.47
3.31
1.38
5.48
3.92
0.53
-3.84
-1.03
-1.51
-0.09
-0.1
-0.37
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.529

>  <PUBCHEM_SHAPE_VOLUME>
182.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
