11349
  -OEChem-04182410463D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.2391   -1.0086   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    2.5120   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.7024   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.3655    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    0.1383    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.8736   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.1471    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.3919    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    1.5866    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    0.4421    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -2.0464   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.2756    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -0.2891   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -0.7323    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.5455    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -0.5591   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.6873   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.3993    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -3.0175   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.1681    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.1923   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -0.6798    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -2.8859   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -0.6454    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.6696   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -0.8975   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.2485   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
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 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
4 0.09
5 0.05
6 0.08
7 0.03
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 1 4 5 6 8 9 rings
6 4 6 10 11 14 15 rings
6 7 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002C5500000001

> <PUBCHEM_MMFF94_ENERGY>
54.9805

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260546732065341811
10319926 262 18197474270341380834
10616163 171 18410295783045964686
10989021 7 18339080505135275337
11046707 91 18408885152782442195
11132069 177 18343022172911399163
11543360 7 15647336393894291051
12032990 46 18339646745371151559
12236239 1 17748827389332429034
12553582 1 18408323306635771995
12592029 89 14562798946167604800
13140716 1 18339364188167956899
13862211 1 18410570708814649463
14115302 16 17676492786419328426
14386348 63 17917714591250854158
15196674 1 18338517546866005157
15375462 189 18040712567261146259
15536298 74 18269273628468510913
15848700 24 18343578572797107679
16752209 62 18262225643312916283
16945 1 18410856534297338149
17804303 29 18413388748104257033
18222031 100 18271521009151245279
19049666 15 17630331831184486014
19141452 34 17774723151519769975
19862831 5 17603305959848857574
200 152 16588021295153030206
20028762 73 18057608879180599671
20510252 161 18200592492889757857
20871999 31 18409455760562364732
21029758 27 18187373138035934861
21033648 29 17060044926591168506
21065201 7 18341049602059937778
21267235 1 18337399322229601667
21634736 98 18261679293149767660
221490 88 18046634674527903915
2297311 6 18341906181520605846
2334 1 18050286161502376465
23366157 5 17898288557018561932
23402539 116 18341603807285760999
23557571 272 18200880582764736092
23559900 14 18199190590522345038
2748010 2 18194676188878086421
335352 9 18410856543214489693
43471831 8 18262796250866752010
474 4 17096664290936730548
5104073 3 18268999868097011995
573450 72 18188482476495961442
5902787 121 18337387248633031242
67856867 119 18115309007490552812
7364860 26 18127131007392709016
77492 1 17676211226091495266
81228 2 18340220586976559433
8809292 202 18334579087562339971
8863177 126 17607821796482244243
9709674 26 18048877687039007059

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.67
2.11
0.94
3
1.08
0
-3.84
0.01
-1.92
-0.01
1.14
-0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.672

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$