67144
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3013    0.5827    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -1.7234    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -0.2571    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.5907    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -0.5513    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    0.9701    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.2018   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.3080    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    1.2527    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.9193   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    1.3766   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.4280   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    0.1331    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    1.2440    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.7224    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -2.1616   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    2.2089    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.6973   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.7054   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    2.0824   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    1.9489   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.6296   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.3370    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -0.0406   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
12 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.09
4 0.06
5 0.42
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001064800000006

>  <PUBCHEM_MMFF94_ENERGY>
38.574

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17346322604767978014
10608611 8 18410570725271689272
11401426 45 17988915657166943208
12032990 46 18201167623787077118
12138202 97 18261383426096298807
124424 183 18410568470582365106
12932764 1 18113332020388739921
13760787 19 17967251988149812066
14325111 11 18341051908151180296
14911166 2 18343862190878174380
14993402 34 16988835068908425637
15775835 57 17895472536188483825
16945 1 18343021055898155521
17844478 74 18262808487681531323
18186145 218 18412268341539772104
18534176 82 18333728027055051871
19026448 5 17022900168599303962
193761 8 17551243869567295914
200 152 16988840545181475924
20201158 50 18343865489492068463
20645477 70 17988648450156421742
20715346 28 18200586033337851488
22926399 65 18188205407918605429
23402539 116 18041271145681710479
23402655 69 18200300010761297461
23559900 14 18343866611496514362
25 1 18268142055447829997
2748010 2 18127967705533893472
305870 269 17023737901849134683
3071541 158 18410294748217296284
3312278 4 18412268324053941562
5084963 1 18266462181736639107
528886 8 18272367559783921859
6333449 129 18408601461813434557
8809292 202 18337116755951325003

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.07
1.48
0.85
2.29
0.17
0.13
-0.48
1.28
-0.66
-0.02
-0.33
-0.18
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.551

>  <PUBCHEM_SHAPE_VOLUME>
137.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
