1549041
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.9286    1.4455    0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.9112   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.6054    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.3806    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.4792    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -1.7887   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -0.8027   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -1.8873   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.5021    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.3889    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    1.4215   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.3816   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    1.4048    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -2.6426   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.8150   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.2336    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    0.3620    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    2.4082   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.4574   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.2252   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.8950   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    2.8376   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    3.1682   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -1.7987   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549041

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.14
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.53
24 0.45
3 0.03
4 0.08
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0017A2F100000001

>  <PUBCHEM_MMFF94_ENERGY>
41.4057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17620754320038459514
11206711 2 18272078418427763821
12897270 3 18269273624473996454
13380535 21 18129111026075917563
14325111 11 18413106130771682242
14614273 12 18411696560959406573
15775835 57 18335431157592352428
16945 1 18341886450145585226
20653085 51 18336278850976402146
21028194 46 18343301453217895930
21040471 1 18199742566211949578
21501502 16 18268422439233880515
21524375 3 18337952272955436289
23402539 116 18271514411749046030
23552423 10 18339080363380528458
23559900 14 17917713458291994002
25610 137 18117003375687115299
2748010 2 18199752431715002479
353137 74 18336261361595318124
369184 2 16298657382495106026
5084963 1 18273215291986753154
53812653 8 18410857697848496434

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.61
2.21
0.84
2.09
0.52
-0.03
1.64
-0.58
-1.16
-0.45
0.19
0.13
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.429

>  <PUBCHEM_SHAPE_VOLUME>
136.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
