5865
 OpenBabel05082101303D

 52 55  0  0  1  0  0  0  0  0999 V2000
    3.0297    0.2639    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -2.5651   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -1.3832    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -0.8691   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641   -0.0530    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -0.1216    0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0015    1.1053    0.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3415    0.9954   -0.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1017   -0.2725    0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1795    0.3553    0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9098    2.2913   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.3512    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.8501    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4341   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1885    2.2614   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -1.4976   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.3767   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554    2.1326   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    0.8979   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -0.4002    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -0.7628   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -1.5726    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    1.0129    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    0.1160   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -1.4621    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -0.1603    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.1758    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.8990   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.1439    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    3.2064    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.4939   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -1.2723    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.2610    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    2.2122   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    2.4194    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    3.1309   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    2.4615    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.4515   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -1.2956   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.5396   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.0854   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    3.0399   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -0.0529   -2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -1.7604   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.7429   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -2.5672    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -0.6747    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    1.9728    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715    0.3423   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.9944   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.3223    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   -0.7641   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  1  0  0  0
 10  1  1  1  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  6  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5865

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.34
12 0.06
14 0.28
16 0.45
18 0.14
19 -0.28
2 -0.57
20 0.45
22 -0.29
23 -0.14
24 0.34
25 -0.14
26 0.54
3 -0.57
4 -0.68
46 0.15
47 0.4
48 0.15
5 -0.57
51 0.15
52 0.4
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 11 13 rings
6 14 19 22 23 25 26 rings
6 6 7 8 9 12 16 rings
6 8 9 14 15 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
27

>  <PUBCHEM_CONFORMER_ID>
000016E900000003

>  <PUBCHEM_MMFF94_ENERGY>
89.3659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676487276239778979
11089746 13 15482670169632796985
11405975 8 16702015417767414254
11578080 2 16445300176289585111
11963148 33 18187364363508453539
12011746 2 18408318891984008501
12035758 1 18201990024536196922
12236239 1 17312824848956124980
12403259 415 18413100663083622784
12422481 6 18342176635637576075
12553582 1 18335690654867832141
12596602 18 16877947126450277816
12633257 1 17917991715336003561
13140716 1 18265611168205550691
13224815 77 18261386780202103685
13583140 156 17024281163440381677
13675066 3 18131063870105782161
14178342 30 18194964045833814513
14341114 176 18334577949079391497
14787075 74 17530965804054525843
14790565 3 18337399321813149620
14955137 171 18341341062624693057
15196674 1 18409444829828489065
15209289 33 18186799184128251659
15685185 35 16664612356633531356
15788980 27 18114176436913501369
1601671 61 18409168779447973908
16752209 62 18264750143374389156
16945 1 18337653309220029822
17349148 13 18411130350925301922
17804303 29 18409728477916187772
1813 80 17240479256065746077
18186145 218 18201710760818744828
19141452 34 17704070715729364327
19591789 44 18409163346103347923
19784866 170 18410296887453426811
20028762 73 18200590423296393679
20261772 1 18411696612588613483
20511986 3 12103554230915247014
20715895 44 11815354675422828939
20739085 24 18334583481298332269
21033648 29 17774425110294860905
21267235 1 18335709333685643393
22182313 1 18198341762717835415
23402539 116 18272923942801010350
23522609 53 18044125425542592565
23559900 14 18131070455087316388
2838139 119 15410620212711646185
335352 9 18410570669447320013
350125 39 18408889524827404725
4340502 62 15267349539205989807
465052 167 18113907073760448563
5104073 3 18341607182755373363
59755656 215 18340491066937297119
633830 44 18340759438047623062

>  <PUBCHEM_SHAPE_MULTIPOLES>
505.72
11.37
2.18
1.37
0.56
0.47
0.18
-1.72
-2.1
0.37
0.15
-0.46
-0.25
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1100.882

>  <PUBCHEM_SHAPE_VOLUME>
272.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
