444212
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.8160    0.5727    1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.2588   -0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    2.3916   -0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -2.6874    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    0.9438    1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.3869   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.8289   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.4681   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -0.7223    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    1.3715    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -1.5973   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.2386    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    1.5963   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    0.6704   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.6840    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    0.9152    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -1.9898   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    1.5971    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444212

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
21
3
5
4
25
20
26
15
14
6
27
17
18
19
23
16
11
12
8
2
9
7
24
13
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.71
12 0.71
15 0.15
16 0.5
17 0.5
18 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.2
8 -0.12
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 3 10 anion
3 2 4 11 anion
3 5 6 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006C73400000015

>  <PUBCHEM_MMFF94_ENERGY>
34.4753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.872

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977381629477386127
100427 49 17692251154608989093
13024252 1 14056988434409060655
15775835 57 18339083674805237648
16945 1 18337387261438902670
20653085 51 16056885688863877632
21028194 46 18272648996185112900
21040471 1 18338232661532222300
21524375 3 18197211451800490589
21930827 45 18413389839136628952
2748010 2 18264494987872950455
5084963 1 18272936024517587980
54338 74 18189608517883452021
81228 2 18267019634026595307

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.73
2.24
0.91
2.47
0.71
-0.09
-1.63
0.01
-1.64
-0.11
0.2
-0.17
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.009

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
