15654
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.1258    1.6923   -0.0981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.0996    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.6798    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.0042   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -2.1485    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4769   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    1.3662    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    0.1429    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -2.4241    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.5905   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -2.5919    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -1.4523   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.1651    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.3274    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.0957    0.7737 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  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15654

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.05
4 -0.01
5 0.18
6 -0.11
7 0.23
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00003D2600000001

>  <PUBCHEM_MMFF94_ENERGY>
11.5906

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18196922478122020184
16714656 1 18409732824496801380
18185500 45 18261956348710547638
20645464 45 18130501951456188714
20871998 184 18272374225631577350
21040471 1 18338240340817670516
23552423 10 17900262210496901684
23552449 1 18340203098054157776
2748010 2 18193844734263742413
29004967 10 18410018744896467384
369184 2 18335132073159674144
5084963 1 17986106305973267704

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
2.88
1.95
0.64
1.96
0.32
0.01
-0.03
-0.23
-0.91
0.01
0.05
-0.02
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.53

>  <PUBCHEM_SHAPE_VOLUME>
101

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
