7393
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7020    0.0082   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.0033   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -0.7260    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -0.7280   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.4145   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -1.2038   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.2022    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    1.2137    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    0.0066    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -0.2540    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.7033    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -1.7801    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -1.7823   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.7051   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -0.2576   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    1.3536   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    1.9887    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    1.9874   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    2.1769   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.1493    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    2.1582    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.9116   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7393

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.08
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001CE100000001

>  <PUBCHEM_MMFF94_ENERGY>
37.0794

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187646941762958345
12032990 46 18409740542975226802
12138202 97 17168128062379555311
12423570 1 12929110987500928763
124424 183 17749657528816167314
12897270 3 18340194284781312119
12932764 1 18060701701549428488
13024252 1 11963389648453241237
14128692 85 17845641685459161823
14325111 11 18410855469055849408
15775835 57 18131353007504673721
16945 1 18410575132081915910
17844478 74 18114476633689617729
19973954 147 18333737935270641333
20201158 50 18261110759754705235
21040471 1 18338799034611508192
23402539 116 16588568882267247887
23402655 69 18268414747427768181
23552423 10 18408603656030065381
2748010 2 18267306421983300758
29004967 10 18335145279946700114
3248919 1 18040150721145831620
369184 2 17847059995403251617
5084963 1 17988637557765462891
528886 8 18410006607123742553
63268167 104 18343302526616731208
8030462 33 18408600366185362997

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.65
1.44
0.9
1.47
0.2
0
0.06
0
-0.16
0
-0.73
-0.22
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.286

>  <PUBCHEM_SHAPE_VOLUME>
128.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
