643757
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.3427   -1.4978    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.5981    0.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.1114   -1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    1.4254   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -2.3207    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.4614   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.7564    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.3938    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.8454    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -0.2923   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.4939    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -1.1386   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    0.8848    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    1.6994   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.7416    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.1845    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    3.3341    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -2.5697    0.3443 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>
643757

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
0009D2AD00000018

>  <PUBCHEM_MMFF94_ENERGY>
46.9242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
46.013

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122623018118507149
12897270 3 18336266859390853429
14128692 85 18272937106722674604
16945 1 18260839180372023484
20201158 50 18334855013182769683
20645477 70 18200028577370717191
20711985 344 17768269919743178502
20871998 184 17402341364793059194
21040471 1 17617379919016566096
23552423 10 18336272326747006089
2748010 2 17761782066610260456
6338986 31 18194950864394332595
81228 2 17907862799266669296

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4
2.21
0.81
2.1
0.55
0.06
-1.63
0.96
-1.2
-0.5
0.12
0.05
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.556

>  <PUBCHEM_SHAPE_VOLUME>
121.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
