11289
 OpenBabel05082101303D

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6927   -3.1639    0.0098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -0.7571   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    4.5193    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -1.6450    0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -0.4377    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.5199   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.8877    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -1.5691    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -1.5887    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.4761    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    1.4831   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.5959   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.4479    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.3963    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    2.7168   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.6758   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    2.6814    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.5877   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.6080    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -0.6797   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    3.3159    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.6066   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -1.6270    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -1.6263    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960    0.2954    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    5.1118   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166   -1.6432   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    1.3260    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    1.0233   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.2614   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.9609    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    1.2028    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    3.1537   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -2.4868   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    3.1428    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.5732   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.6096    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -1.6047   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -1.6422    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    0.3296    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    1.2596   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    0.0725    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    4.4961   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    6.0629   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    5.3451   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -0.7259   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3848   -1.6596   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067   -2.5448   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11289

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.08
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.06
6 0.03
7 0.03
8 0.11
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 6 10 12 14 16 20 rings
6 7 11 13 15 17 21 rings
6 9 18 19 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
00002C1900000002

>  <PUBCHEM_MMFF94_ENERGY>
136.0061

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194119617284026134
104564 63 18338235968683589403
10688039 33 18409732876009996165
10930396 42 18122316199388798080
10940486 97 17843399841438321671
11045515 52 18341046406414261483
11101153 10 18261967357577488756
11646440 116 18335993051099928835
12236239 1 17489874868692702771
12516196 113 18338797926325849195
12741549 16 17894907481948943061
12788726 201 18333723598569425170
13004483 165 18411694417644053826
13134695 92 18267024049653798429
13383665 225 18265076690318478412
13540713 4 18057887940521891374
13540713 5 17898003535026508578
13590594 115 18411699928931295177
13911987 19 18189352323258988614
14028597 1 17603862261213790411
140371 6 18261126191862603454
14170010 4 18270397330138204963
14347332 77 18341332176728144118
14840074 17 18130233769261127198
14955137 171 18265340697199225195
15131766 46 15193290937628148282
15198563 99 18409449154818911213
15439362 3 17908416206378291457
15775530 1 17555753018176875638
15849732 13 17917430973407580239
15927050 60 17905610995158295795
16087824 20 18338798902481073533
17138139 8 17550063063332104085
17357779 13 18412536630750534895
17980427 23 16773532056896499963
17980427 26 15694878280109997481
1813 80 18199205008041839975
18365409 1 18192147102035096973
18681886 176 18198052776324287531
18785283 64 17831872617772987179
19301676 85 16613934292823584990
19427546 62 17545040399115264181
20600515 1 18197238016136526794
20642791 105 18337945685098401832
20642791 13 18337677420934340694
21236236 1 18412265000070851778
21285901 2 18131080324189219334
21641784 216 18263382372516570580
23175994 123 18262240035885786971
23419403 2 17417511592941236745
23558518 356 18116723906555317666
23929065 36 18266440067193164632
266924 87 18338231553204378374
283562 15 18408885101047896370
3027735 51 18337392625848261794
3380486 145 18050007985018637298
350125 39 18341618127171066248
376196 1 16742841078934223584
4409770 3 18339634543295061589
469060 322 18114754758291286993
5104073 3 18339073776008213178
5171179 24 17987501758038865457
5969126 39 18413101758320875772
6004065 56 18197211658249603719
7226269 152 18260264161476247570
81228 2 18262247633250105240

>  <PUBCHEM_SHAPE_MULTIPOLES>
539.91
11.73
4.88
1.21
10.8
8.19
0.15
-7.53
-0.99
-5.67
-0.74
-0.81
0.19
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1166.446

>  <PUBCHEM_SHAPE_VOLUME>
299.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
