24115
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.1642   -1.7281    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.0798    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.4299   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    1.4833    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -0.3325   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -0.5247   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.0424   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    0.7095   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.9139   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    2.1606    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    2.0911    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    1.0202    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    0.3476   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.0906   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -0.8456    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    0.8736   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.6726   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    0.0660   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24115

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
1
5
16
9
20
6
17
22
21
7
18
12
25
4
23
24
14
19
3
10
11
15
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
6 0.51
7 0.51
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
00005E3300000001

>  <PUBCHEM_MMFF94_ENERGY>
8.7002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17313112972826896926
16714656 1 17968107459450687406
20096714 4 18201443618016045176
21040471 1 18261664960901754206
24536 1 17845369028045008992
29004967 10 18130235873726276534
5084963 1 18261959642797482895

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.96
1.32
1.02
0.24
0.07
0.06
-0.3
0.39
0.38
-0.21
-0.44
-0.2
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.01

>  <PUBCHEM_SHAPE_VOLUME>
96.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
