78151
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -2.5620    0.8834   -0.6377 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.5730    0.9044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.6349    0.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1520    0.7845    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -1.3142   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    0.8065   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.0476    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.2335    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.4281   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    1.2517    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.6785   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -1.5940   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.2387   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.4937   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.1527    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    1.8228   -0.1655 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  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78151

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
14
6
18
11
9
4
17
8
5
12
19
10
2
3
13
7
15
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
3 0.25
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000131470000000E

>  <PUBCHEM_MMFF94_ENERGY>
9.9703

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18060409227488715365
14390081 3 18260544511435355005
20096714 4 18334010618238099288
21040471 1 18409162251034374120
24536 1 18129666288032584899
5084963 1 18265904742110285464
5943 1 7825530808225642554

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
3.39
1.27
0.96
0.64
0.15
-0.06
-1.66
-0.69
-0.29
-0.24
0.12
0.17
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
252.69

>  <PUBCHEM_SHAPE_VOLUME>
95.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
