7146
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.0263   -1.6429    0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    0.5479   -0.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0399    0.2500   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    1.8491    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    1.2880    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -1.0665   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.5827   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    1.0094    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -1.3451   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.3071    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.6560   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    2.7358   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    1.9513    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.8662    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    2.3287    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -1.9045   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -0.4076   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    1.8177    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -2.3666   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.5233    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  2  0  0  0  0
  3  6  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  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7146

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
15 0.15
16 0.15
17 0.06
18 0.15
19 0.15
2 0.2
20 0.15
3 -0.14
5 -0.15
6 -0.15
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001BEA00000005

>  <PUBCHEM_MMFF94_ENERGY>
31.3934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18343031016101336383
12932764 1 18410020948162046613
14325111 11 18411421717596999045
15775835 57 18410305704314540152
16945 1 18340207384320775455
18185500 45 18194964273308344783
19973954 147 18412829096422124225
21040471 1 18411989043937407309
23552423 10 18262241134911806389
2748010 2 18410857693716949229
29004967 10 17604150449002941517
369184 2 18412262861087519437
5084963 1 18410575059056941937
7364860 26 18272091617168199956
8030462 33 18336551611174299615

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.77
1.81
0.67
0.07
0.08
0.01
-0.14
-0.34
-0.49
-0.16
-0.05
-0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
411.309

>  <PUBCHEM_SHAPE_VOLUME>
114.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
