19931688
  -OEChem-04232422453D

 27 28  0     0  0  0  0  0  0999 V2000
    0.4211   -2.6879   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    2.1601    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    0.9473   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    1.9380   -1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.8133   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -0.6760    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -1.4511   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    0.3904    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.4225   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.2705   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.8790    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    0.9852    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.8278   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    0.3761   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    1.0142   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.1354    1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442    0.8113    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    0.8689    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -2.3577   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    0.4270   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -1.6123    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.3123   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.2931    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    1.3876    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    2.4331    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    0.3863   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.9470   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19931688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
8
19
10
21
24
4
7
16
2
12
17
3
6
20
13
23
11
25
27
18
28
9
5
26
22
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.08
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
26 0.45
27 0.45
3 -0.53
4 -0.53
5 0.09
6 0.09
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
6 5 8 9 12 13 14 rings
6 6 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
51

> <PUBCHEM_CONFORMER_ID>
0130222800000001

> <PUBCHEM_MMFF94_ENERGY>
52.799

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18339644412940256810
10498660 4 18202281416017640569
10646746 165 18060132137710413872
11471102 22 16515674542542236298
11640471 11 18335425689919318252
12173636 292 17988077786583875461
12236239 1 18334006212102690114
12403814 3 18113610180362841661
12788726 201 17829890193818733890
13583140 156 16950277451117327651
13764800 53 18338527425132836107
14123260 362 18412271648332261201
14289901 80 15502381157306795678
14739800 52 17983839350070081944
15342168 16 18040724700723073141
15775835 57 18333731346774770756
16945 1 18059854012597457095
17357779 13 14114943787136161789
17357990 137 18334581243862372934
18186145 218 18260261936867927942
19107657 47 17385713695238349892
19107657 9 18411145731372182356
192875 21 18337095839286461420
20279233 1 16487253287628924694
20539926 19 18410017641163803156
20671657 53 14692309300201951388
20715895 44 17829312602638168925
21524375 3 18409729560406273362
21713013 43 14692566641425447845
2255824 54 18264774246578691898
23048698 100 17967527982473627994
23402539 116 18059841905279516830
23557571 272 16987990738615383983
23559900 14 17846499249237467124
4340502 62 17676492701527324387
4409770 3 16029293122516677318
474 4 18259705579514953267
5281201 14 15554455093218955952
537710 114 18342173358693716761
57096353 35 18200864154367162239
6333272 397 18409171008446505307
7364860 26 17915738669850388526
77492 1 18261666060534915562
9981440 41 17398103246312677560

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.89
1.95
1.2
1.21
0.26
-0.05
-3.53
-0.17
0.29
-0.09
-0.83
-0.36
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.381

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$