520888
 OpenBabel05082101313D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.7399   -1.4632    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -1.7141   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.9827    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.2133   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.0135   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.2705    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    2.3332   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.5418   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -0.7003    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    0.5738    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.4841    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    2.4832   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    3.1306   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.1693    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.2960   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -1.2952    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.1756   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    0.1163    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    1.1733    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520888

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.06
2 -0.57
3 -0.57
4 -0.05
5 0.05
6 0.2
7 0.18
8 0.59
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0007F2B800000004

>  <PUBCHEM_MMFF94_ENERGY>
14.4893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343024393451877631
10857977 72 18411407423586914744
12032990 46 18410863143856731614
12524768 44 18342743996332597334
12897270 3 18410577271186528606
14128692 85 18200593730061527567
14325111 11 18410856534081027843
14993402 34 18271807955752565975
16945 1 18338517559423820453
18185500 45 18410293635630336350
193761 8 17474107596939976071
20201158 50 18335700584795245299
20871998 184 18129374895818301198
21040471 1 17257652218804917124
23402655 69 18267567045785560733
23552423 10 18188777123968738926
241688 4 18266460910236558480
2748010 2 18339077073334800893
29004967 10 18408888455353693706
369184 2 18410290268217753202
5084963 1 18057599859199566650

>  <PUBCHEM_SHAPE_MULTIPOLES>
198.79
4.1
1.95
0.61
1.07
0.56
0
-0.96
0
-0.66
0
0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.476

>  <PUBCHEM_SHAPE_VOLUME>
121.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
