61138
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.5619   -0.1321    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -1.2380   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    1.0653   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    1.1485    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    0.2057    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -0.1947   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.8547    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    0.7003   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    2.0750   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.5159    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    1.8400   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.4798    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -1.4309    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.1658   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.0139    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61138

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.57
3 0.14
4 0.06
5 -0.29
6 0.66
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EED200000008

>  <PUBCHEM_MMFF94_ENERGY>
4.1014

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339911688728498952
139733 1 10087638182807392365
16714656 1 18411422825513737318
18185500 45 18341896350329902639
21040471 1 17831581968139652429
23552423 10 17970356927224017086
24536 1 18056469552392443177
29004967 10 18412548690865721249
5460574 1 9151175350322098464

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.15
1.26
0.67
0.04
0.08
0
-0.85
-0.35
0.11
0.13
0.08
0.04
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
242.522

>  <PUBCHEM_SHAPE_VOLUME>
83.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
