77506
  -OEChem-10101916193D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.1431   -0.5673   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    1.5643   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.5719    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.8005    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.9387    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.0335    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -1.7657    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.5370    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -1.3831    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.1953   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    1.1543    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.3633   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -0.6941   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    0.4775   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    1.9952    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -2.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -2.2188   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    2.5977    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -2.1715    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564   -1.3074   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -1.3079    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.1965   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    0.0017   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    1.0847   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    1.0846    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.42
14 0.06
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
5 -0.15
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00012EC200000001

> <PUBCHEM_MMFF94_ENERGY>
53.0338

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290277071672268
10967382 1 18410855460302358534
11132069 177 18412257367776823256
11401426 45 18412822495442174365
11471102 20 18411416206974376429
11806522 49 18411135879007245351
12403259 415 18408877426305523620
13214271 11 18409449223996777327
13221675 6 18412262843691489383
13380535 76 18410013234327274162
13690532 89 18408040702024334728
13862211 1 18410849967023655023
14115302 16 18041008370359551934
14325111 11 18410575080779724160
14576447 43 18129082580929945015
14943859 89 18272369797361766498
15196674 1 18410856598305070727
15375358 24 18333169466542499795
15536298 74 18270964548761441854
15775835 57 18343865532410105863
16945 1 18410855473050071399
17802600 8 18411133624028173520
18186145 218 18412827963062383164
18522853 276 18413670197015803776
200 152 18131627881348668077
20510252 161 18272371927913757913
20645477 70 18341047402841802511
21267235 1 18410864234820538346
21501502 16 18195246620189673387
23402539 116 18343575253098552927
23402655 69 18342449297742328717
23463225 33 18335136462890576650
23557571 272 17168424853072162853
23559900 14 18342737464325624032
2748010 2 18194120715924592486
2871803 45 18335699408090120831
335352 9 18410573972599112406
34934 24 18410287013234026959
366044 4 18410292523186580794
4072396 5 18263065678422650515
449060 62 18413671292464546779
474 4 17241616202966272460
4990 188 17918000459883890430
5104073 3 18410293639761722299
528886 8 18411976987811272147
53655031 270 18411136926557200931
537710 114 18410579504237576852
53812653 166 18343016722502994248
69090 78 18201997746117437014
7364860 26 18269274552319372942
8809292 202 18188213198957677411
9709674 26 18411706456448525198

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.55
1.63
0.6
1.11
0.05
0
-0.92
0
-0.38
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.858

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$