653180
  -OEChem-05052418013D

 27 29  0     0  0  0  0  0  0999 V2000
   -2.7512   -1.3088   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    0.8113    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.8403    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.7889   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    0.0309   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    1.6143    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    1.9108    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.4745   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.0934   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -0.0940    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -0.3433   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.3438    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -1.1272    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222   -0.4685    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.8218   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    2.4417    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.9402    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.0015   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.0004    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.4403   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -0.4412    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -1.7552   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -1.7555    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -0.3827    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -0.6629    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
653180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.28
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
4 0.14
5 0.23
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 2 4 5 10 rings
6 3 4 5 6 8 9 rings
6 7 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0009F77C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.637

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.341

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18408885144297872713
11132069 177 18342739593964634573
11543360 7 15719676558209778291
11578080 2 17460284790417779484
12032990 46 18342742931280739685
12236239 1 17749107769023745042
12403814 3 13326855513676541595
13288520 33 18411139121243304174
13581323 91 18409725141206354298
13675066 3 17418093221839069049
13760787 19 17385722487326529395
13760787 5 17530689801013719421
13862211 1 18410851092753622399
14115302 16 17676492786498352314
14252887 29 17775573035052316702
14289901 80 16343696638416737162
14386348 63 17917714595514049494
14993402 34 17458348549897173294
15219456 202 17489867103412235540
15342168 16 15911899817008078328
15536298 74 18340768255552717224
15848700 24 18343016718107800101
16752209 62 18260820475905383667
16945 1 18410856525528237381
17804303 29 18341894104114845385
18186145 218 12829204455795037284
18222031 100 18342172310695069447
18785283 64 17273113916571826704
19026448 4 17060339595765395097
19026448 5 17022902324351250077
19141452 34 17632295718124337007
19784866 240 17023456448605996394
200 152 16805038506349553444
20028762 73 17986674981725932479
20279233 1 17846779598468678550
20510252 161 18202000980206822568
21267235 1 18409175423936720531
22646028 1 17967248685208912130
22854114 59 16917347034899770058
2297311 6 18272099275015852004
23048698 100 16950004725205036206
23402539 116 18410568470508395469
23402655 69 14779264207096277126
23532345 42 18343017808945103540
23536379 177 16081081568157955135
23557571 272 18202010888785902092
23559900 14 18270965622935613886
26918003 58 16343704335003750502
4340502 62 14692579844734781559
43471831 8 18263359205078145859
449060 50 16916779730007759944
465052 167 18263091057996715299
5104073 3 18410576210140125457
5374978 207 18410570712866614648
573450 72 18115017507331906560
69090 78 17132108056752367446
7364860 26 18126850619027081800
77492 1 17676210130838086912
8863177 126 17608103271522154467

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
9.56
1.35
0.98
1.17
0.51
0
-3.53
0
1.16
0
-1.26
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.101

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$