519823
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -1.2207    1.4229    0.7212 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.3101   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    0.1386   -0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7503    0.8618   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.0802    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.0330   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -0.9970   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.5863   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    1.4359   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    0.4918   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.5424    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -1.9992    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -1.3743    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -0.4776    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.8324   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.7225   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -1.4603    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.6500    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519823

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
18 0.18
3 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0007EE8F00000001

>  <PUBCHEM_MMFF94_ENERGY>
8.5993

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11807507757256323526
16714656 1 17774452709812382525
18185500 45 18335976510700349323
20096714 4 18268162962863382148
21040471 1 17771348569538998457
23552333 60 18187634821634404123
24536 1 18129653097881959797
29004967 10 17700988900479485966
5943 1 13742653105229599346

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
2.24
1.52
0.99
0.08
0.18
0.18
0.16
-0.04
-0.39
0.21
0.11
-0.04
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
211.48

>  <PUBCHEM_SHAPE_VOLUME>
88.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
