5878
 OpenBabel05082101303D

 52 55  0  0  1  0  0  0  0  0999 V2000
    5.0357    0.9647    0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    1.3891   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.1686   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.7513   -0.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6073    0.5162    0.2331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4238   -0.8385    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3597    0.4178   -0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8646    0.3770    0.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0371    0.2508   -0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8543    1.7381   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.7400    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.8803    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.9436   -0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2581   -2.1303   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.2719   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.1852    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.6350    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    1.4948   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.5375    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -1.0347    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.5947   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    0.2114   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -0.7286   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -0.8607    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.3656   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    1.7451   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    2.6672    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.9529    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.5781   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -2.7559   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -2.2076    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -0.9389   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -3.0040    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -2.2131   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591   -1.4858    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.7463   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -3.0868   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -2.2897    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.5676    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.6461    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.1895    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.4768   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.5177   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.5037    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    0.5049    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -0.2412    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -1.2690    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -1.8537   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    1.6744   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    0.3260   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    0.0809   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    0.5708    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9  1  1  1  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  6  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5878

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
18 0.28
2 -0.43
20 0.06
22 0.66
3 -0.57
52 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 3 acceptor
5 4 5 9 12 15 rings
6 2 8 13 18 20 22 rings
6 4 5 6 7 10 11 rings
6 6 7 8 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <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>
000016F600000001

>  <PUBCHEM_MMFF94_ENERGY>
88.7433

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346601884742224018
10498660 4 18410295813310793204
10967382 1 18410573950897474182
11132069 177 18409448094282903544
11578080 2 16986577921913503627
12011746 2 18342181059327212710
12236239 1 17847061069493274097
12403259 415 18341604911171866921
12403814 3 17530679913830147501
12592029 89 18261388915149113835
12788726 201 17988933218887758265
13140716 1 18121212340452394344
13224815 77 18131354111295366650
13533116 47 17846498093190125167
14178342 30 18123168359212813578
14790565 3 18338524015187544893
15099037 51 18409448094293485679
15196674 1 18410573968019262663
15536298 74 18343861117167901338
15788980 27 17822013103115785314
1601671 61 18334858320402487940
16752209 62 18409446942847046689
16945 1 18265890439832402730
17349148 13 18060701680401626589
18186145 218 17988927772974234379
19862831 5 18201720660702524901
200 152 17846495937643595457
20645477 70 18339079281344045718
21033648 29 18341036459302094721
21267235 1 18338805524381374286
21279426 13 18196089949908465405
21285901 2 18261957336394783980
21421861 104 17677880259004694586
23402539 116 18201431506329784903
23557571 272 17631164384487908438
23559900 14 18201433731265301456
2838139 119 16010688587685588815
296302 2 16805327712077414895
3004659 81 18261393304795619902
3060560 45 17704075092765366630
3286 77 17703220716190053834
335352 9 18410291389214936294
34797466 226 17203331142960761452
34934 24 18410569626313722018
350125 39 18410577263013812457
3545911 37 18411981372930468814
474 4 16516260668265892052
495365 180 17417798578687931314
4990 188 17918278636214941428
5104073 3 18410011013776084715
537710 114 18411140225239829292
542803 24 17489591160131895137
633830 44 17530685385623919299
69090 78 18341890801248090879
9709674 26 18338517555240045207
9981440 41 17252027637014422824

>  <PUBCHEM_SHAPE_MULTIPOLES>
435.14
10.04
2.01
1.11
3.93
0.57
0.24
-1.12
-1.76
-0.06
-0.07
-0.7
-0.29
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
929.653

>  <PUBCHEM_SHAPE_VOLUME>
239.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
