6872
  -OEChem-05052423433D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.5172    2.1610   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    1.6477    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -0.4757   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -0.0106    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -0.3076   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    0.4693    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    0.8494   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.3495    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.9266    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -1.3815   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674    0.3702   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.8283    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -0.9686   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    1.0922    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -1.2157   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.0211   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.4027   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -2.0464    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.8019    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -2.3490   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.0289   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -2.8686    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.3412   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.0548    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -2.0497   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    0.1500   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    2.5981   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6872

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.55
4 0.09
5 0.12
6 0.54
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
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>
7

> <PUBCHEM_CONFORMER_ID>
00001AD800000002

> <PUBCHEM_MMFF94_ENERGY>
52.525

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113052718924158309
10608611 8 18411415107568535944
10616163 171 18411139142782080759
10680689 15 18187654582625867777
11615757 297 17274825778681920642
12032990 46 18413392046364729730
13167823 11 18187361009022086322
13296908 3 18413108363880427874
14252887 29 17203336598254698414
15196674 1 18411982463846887242
15219456 202 18341894095287338894
15375358 24 18412262843712822246
15961568 22 17749953400998963700
17834074 16 18411419518299397902
17870717 6 18339373975871319663
18186145 218 18040711454922495470
19141452 34 18272374226269926007
1986462 14 18334296444016563893
200 152 17847059982281024827
20279233 1 18411705387185972882
20281475 54 18340775960987303123
20510252 161 18413108334068988185
20645477 56 18261675861882595165
20645477 70 18131352964903518166
21065201 7 18186796959482826874
21079973 296 18336265729566580210
21267235 1 18411146839405348334
221490 88 18337397161649659042
22485316 2 18342175587322826786
23402539 116 18187356644981495863
23402655 69 18342740706767209844
23557571 272 18411423881928356604
23559900 14 18411415073424900010
26918003 58 18412822482515204490
2871803 45 18408601465718459874
3268164 11 17385996269879604799
3545911 37 18410294705214349596
4028521 119 18114173108456337053
4214541 1 18410293575411207828
4921388 177 16733275637368193451
5104073 3 18341331111253748514
542803 24 13830132806205087010
559249 180 18116707413976015674
573450 72 17968646142976010666
69090 78 18341610429830198375
77779 3 18411139134365517862
8809292 202 18335706069642633715
9709674 26 18411424990140915894

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
9.93
1.79
0.69
3.46
0.15
0
-1.61
-0.6
-0.69
-0.02
-0.02
0
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.198

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$