68148
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.4085    0.5883    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.5032   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.8956   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.4439    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.8045   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.0770    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.1716   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.2308    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    0.2429   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    0.8817    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -1.7196    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.2670   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.4664    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.5591   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -1.8194    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    2.1900   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.5492   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    1.6920    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.6085    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.1854    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68148

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.45
3 0.28
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00010A3400000005

>  <PUBCHEM_MMFF94_ENERGY>
23.9611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261113010243533402
12932764 1 18131357435758575758
14325111 11 18411139116985182149
14390081 3 18273213092863088800
15310529 11 15913049776788787007
16945 1 18186804672969725367
17846911 113 18410847759257341345
20645464 45 18343300375138886990
20653085 51 16414933953851809361
20871998 184 18198350739173642663
21040471 1 18261681363229039318
23235685 24 18409165497897858989
23402655 69 18119230789673922837
23552423 10 17534070945134456164
2748010 2 17972038029005172133
369184 2 18335696143946630758
5084963 1 18042978575021727734
6333449 129 18341608260802921295
7364860 26 18196369226231795818

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.69
1.37
0.8
0.91
0.19
-0.06
-1.17
-0.91
-0.19
-0.02
0.31
-0.07
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.506

>  <PUBCHEM_SHAPE_VOLUME>
115.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
