31245
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
    1.6262   -1.3936    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.4561    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.8140    0.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7857   -0.0465    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.8842   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -1.3369   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -0.3773   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.3096    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    1.3388    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.2013    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.7084   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.2505    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    2.2566   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    1.5083   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    2.7398   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -1.8396   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.0408    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.1625   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.2789   -1.4002 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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31245

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
17
21
2
11
19
12
16
5
18
6
14
10
4
15
20
3
13
7
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
19 0.06
3 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
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>
2

>  <PUBCHEM_CONFORMER_ID>
00007A0D00000011

>  <PUBCHEM_MMFF94_ENERGY>
10.8798

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14604160778271524480
16714656 1 18053400798444139054
18185500 45 18341617035389477911
23552333 60 18057051417719504891
24536 1 18044364165941827947
29004967 10 18186811278634746904
5943 1 15450510832883240401

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.05
1.72
0.94
0.79
0.24
0.06
0.26
-0.29
-0.66
-0.18
0.06
-0.17
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.789

>  <PUBCHEM_SHAPE_VOLUME>
89.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
