68803621
  -OEChem-04182423443D

 29 30  0     0  0  0  0  0  0999 V2000
    3.4612    0.1861   -0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201    2.1730    0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -0.7212    1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -0.0400   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -0.1398   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.1093    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.1137   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.1117   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    1.1852   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.0379   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.6553    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    0.2796   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.7514    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    0.1835   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.3320    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -0.2804    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -0.1569    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.0178   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    2.0778    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.8775   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -0.9865    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.6842   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -1.1526    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.5101   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -0.4067    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.8724    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -0.7520   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -0.5343    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    0.8933   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  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 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68803621

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.66
17 0.06
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 0.45
3 -0.57
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0419DC2500000001

> <PUBCHEM_MMFF94_ENERGY>
55.2995

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18259702298307690505
106641 1 18130504253384813802
11132069 177 17704071797913260655
11401426 45 17988921171810012429
11543360 7 16226340299291247372
11796584 16 17530964678768046995
12107183 9 16302579125739108752
12236239 1 18113056026439008852
124424 183 18260265265641298127
13140716 1 18057884843185579066
13167823 11 16805322201624078242
13288520 33 16877662365944963351
13675066 3 18260261967032646278
13760787 19 17458067083827116014
13760787 5 18341332279263488268
13862211 1 18272646848833554902
14251731 8 17675922088434348607
14252887 29 17989218022590535158
14289901 80 14189574134945082575
15209294 21 16702030742084152267
15653759 3 17821729472450639901
16945 1 18201728357162613228
17834072 33 16153715340448265726
19026448 4 17240481450450980236
19784866 240 17386003902453526186
200 152 18333448737757843330
20279233 1 18334864913567703311
20645477 70 16153699878871974954
22182313 1 17915186719455451124
22854114 59 17275387594711228066
23175994 123 18408608063030845821
23402539 116 18202558475688564069
23536379 177 16515400755303732532
23557571 272 13254805650126247643
23559900 14 17313103098438939068
26918003 58 18186802482583974562
3472631 163 14189029838778459283
4072396 5 18340758252378413611
42 15 17022903449479772231
4214541 1 16877940529565030263
465052 167 18334584572014102258
474 4 16629950153070786186
4990 188 13767925710859506474
5104073 3 18199475540032685499
7495541 125 18041570259756601269
77492 1 16845301548896785207
77779 3 16805324404936805343

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
10.22
1.22
1.17
4.82
0.37
0.05
-1.99
1.22
-0.07
0.24
-0.39
-0.16
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.658

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$