7157263
 OpenBabel05082101313D

 17 17  0  0  1  0  0  0  0  0999 V2000
    2.1112   -0.9092    0.5346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.7234    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -0.5850   -0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6352   -0.6218    0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6286    0.8393   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.6194    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.0661   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.3245   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.2736    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.9057   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.2290   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    1.9646    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    2.4885   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.0864   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -1.0321    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.3993   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -0.7742   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7157263

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
17 0.18
2 -0.56
3 0.23
4 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
006D360F00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.9833

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16458463696546979460
18185500 45 18409455811991312622
21040471 1 17691983556729692524
29004967 10 17603866740706508066
5943 1 18116738260135275060

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.13
1.56
0.96
0.51
0.45
-0.06
-1.15
0.16
-0.12
0.01
0.03
0.11
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
264.431

>  <PUBCHEM_SHAPE_VOLUME>
92

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
