3017596
 OpenBabel05082101313D

 23 23  0  0  1  0  0  0  0  0999 V2000
    1.6571    1.0558   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.0801    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -2.0464    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.3478    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4294    0.2175    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.8800    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.2776    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -0.9853   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    2.6877    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -0.7990   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.2601   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.4498    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.8672   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -0.5044   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -2.0551   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    3.0424   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    3.3349    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    2.7921    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.8293   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -0.8093    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -0.8145   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    0.8000   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.3574   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017596

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
10 0.28
2 -0.36
3 -0.57
4 0.34
5 0.09
6 0.49
7 -0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
002E0B7C00000004

>  <PUBCHEM_MMFF94_ENERGY>
19.8869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18337406936647078095
11206711 2 18263653861630669756
12423570 1 10811276387444945969
14128692 85 17775569766328964446
16945 1 18264773164235597938
18185500 45 18340484474188689491
20653085 51 14924518428951797438
21040471 1 17974848681115151704
241688 4 18341338807502839496
2748010 2 18336834194183981224
53812653 217 17980768133975881213

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.14
2.1
1.06
0.49
1.33
0.32
-1.25
1.16
-0.18
-0.12
0.24
-0.29
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.416

>  <PUBCHEM_SHAPE_VOLUME>
125.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
