6799
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.7987   -2.3854    0.6692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.3625   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    1.2555    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.3574    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.0685    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    0.5899    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.2554   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -0.7630    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -0.6798   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.3164    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.0213   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -0.9971    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.1049   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.1803   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -0.1840    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -0.9324   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.4522    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -0.8963   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.8964    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.7126   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.2744   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.7629   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    0.0087    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -1.3220   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.4164   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6799

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.57
4 0.09
5 0.09
6 0.4
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00001A8F00000001

>  <PUBCHEM_MMFF94_ENERGY>
51.4643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201718431994715639
11578080 2 18198317620765524888
11769659 78 18343297042059662050
12236239 1 18343309162362302346
12346177 29 16558743521356882133
13083527 12 14905041847786929749
13134695 92 18113897169655723268
14115302 16 18202003274125208895
14576447 43 18409730707289200574
15375462 189 18201443605147104171
16752209 62 17775008930079662633
16945 1 18188772867524208368
1813 80 18266467516424124798
18186145 218 16298387933189304337
19422 9 18411704300717457155
200 152 18187366489547737026
20361792 2 18335697213404004582
20600515 1 16916784037696551753
20645476 183 18268997651398157623
20645477 70 17894634746856542186
20671657 53 18333730187117718214
22112679 90 18270133296580454984
2255824 54 18338238296634991764
22646028 28 18343862212379579455
22802520 49 16443335421618679862
23114952 82 16660944235049376734
232386 152 17632291311049709719
23402539 116 17969500408093280202
23419403 2 17841673449374320560
23526113 38 16877953749617084536
23559900 14 16773528672414797556
23598291 2 18338526239484088949
25 1 17530686532374776184
298252 57 12324251533458067552
3323516 105 17458068178943550131
465052 167 17986403393932202511
474 4 18050566541094459640
4990 188 16877940551140262131
5281201 14 17167582678620653647
5902787 121 17346311652379918211
633830 44 16588020208579078135
7364860 26 16485276486060564969
77492 1 18343030981562288760

>  <PUBCHEM_SHAPE_MULTIPOLES>
319.4
7.19
1.82
1.39
1.86
0.02
0.14
3.61
-0.92
-1.69
-0.15
0.4
-0.2
-1.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
687.99

>  <PUBCHEM_SHAPE_VOLUME>
177

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
