13084
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.4943   -0.8694   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.8694    0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.7309    0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.7309   -0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.0202    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.0201   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188    1.1869    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    1.1869   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -1.1469   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.1469    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.0196    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.0196   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    1.1866    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    1.1866   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -1.1471   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -1.1471    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    0.0192    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    0.0193   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    2.1108    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    2.1107   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.0711   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -2.0711    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    2.1027    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    2.1027   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -2.0717   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -2.0717    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -0.8616   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752   -0.8617    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13084

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.15
11 0.09
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.63
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
28 0.5
3 -0.57
4 -0.57
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 17 anion
3 2 4 18 anion
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000331C00000002

>  <PUBCHEM_MMFF94_ENERGY>
62.9337

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18411139155814006693
11287383 113 16153715344347476804
12107183 9 17618222810479499482
12236239 1 18410573985151451138
12251169 10 18410856559639789684
12390115 104 17702117876142497961
13288520 33 18202283602203226661
13533116 47 18114175299253902082
13862211 1 18410569587105134919
14123238 8 18410856559655613838
15196674 1 18337955584354317253
17802600 8 18410852161593694209
17834072 33 18411980282135363342
18522853 276 18413671305249306368
19489759 90 16558754503361437027
200 152 18412823594874745777
20645477 70 18188487974228654146
21267235 1 18410582785539531587
21641784 216 17459203910352612420
2297311 6 17632588144919414340
23402539 116 18131909360694407173
23402655 69 18409445856388885557
23557571 272 17275114894379466856
23559900 14 18270676596821224160
26918003 58 18040437702592356483
34797466 226 17274829099224818932
3545911 37 18410857663462319366
4214541 1 18410855434643545421
42788 4 18410855464423142085
4463277 17 18410576184175050980
474 4 17822859804732414964
5104073 3 18338799034337163539
542803 24 18410575088958059212
59755656 215 17918002646212499350
67856867 119 18268145534187152068
7495541 125 17203040893349735777

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
12.7
1.35
0.75
0
0.01
0
-0.15
0
0
0
0
-0.01
-0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
760.653

>  <PUBCHEM_SHAPE_VOLUME>
188.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
