222285
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -2.0011    0.8407    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    0.8052   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.4618   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -0.8955    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.3534    0.7438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4170    1.0261    0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7531   -1.1631    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.4949    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    0.5855    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    2.1091    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.7022    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -1.5714    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.9933   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    0.6276    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8059    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.2654   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.9988   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.9882   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
222285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
15 0.4
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0003644D00000011

>  <PUBCHEM_MMFF94_ENERGY>
21.9478

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16160978507828428627
16714656 1 18042693801546959424
18185500 45 17693656330511744610
21040471 1 18412553088970358617
24536 1 17533779565878751824
29004967 10 16805610273839373576
5943 1 18043541709447817501

>  <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.07
1.41
1
0.38
0.29
0.25
0.02
-0.3
-0.25
0.11
-0.04
-0.05
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
260.737

>  <PUBCHEM_SHAPE_VOLUME>
88.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
