67652671
  -OEChem-04242406463D

 33 35  0     0  0  0  0  0  0999 V2000
   -6.0059    0.0812   -1.3340 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -2.3428    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.7997   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -0.5600    1.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.0854    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.2096    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -0.7707    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    0.5692   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -1.1575    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.6191    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.7619   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    0.9242   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.3617    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.3981    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -1.4063   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.0645   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -0.3684    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.2654   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441   -0.2063    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -0.1033   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170   -0.0738   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.3011    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -2.8158   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    1.9641   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    2.0736    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    3.1324    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    2.8112   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -2.1762   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.2122   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.4698    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.2942   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.1831    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -0.0021   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67652671

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.47
11 -0.15
12 -0.15
13 0.14
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.19
22 0.4
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.6
5 0.11
6 -0.12
7 0.09
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 14 17 18 19 20 21 rings
6 5 6 7 8 9 10 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
22

> <PUBCHEM_CONFORMER_ID>
04084C3F00000001

> <PUBCHEM_MMFF94_ENERGY>
73.0556

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894906326629139455
10498660 4 16443610304247911645
10693767 8 18272362032109200198
11471102 20 18409168818065743458
12236239 1 17632582656140776555
12403259 415 17967820499969596785
12553582 1 18343018869854890290
12730499 353 17967814938393422891
13134695 92 18272371996707165264
13140716 1 18122911099561937096
13911987 19 18262816137007963534
15183329 4 18201432533607865773
15475509 35 14189306898591859636
15788980 27 16917074356068920155
15848700 24 18343022177459613120
16945 1 18267040491099837336
17349148 13 16773800311731582741
17357779 13 18334858298917257804
1813 80 17917722262046549348
18186145 218 18333730255731654515
18222031 100 18059853944078265058
19784866 140 18410856521101258451
200 152 18272654528034405512
20612939 158 18411702118457488837
20645477 70 18411143558060727898
21029758 11 18341619217865997208
21033648 29 17749387104901325833
21267235 1 18341627996177678978
21637258 2 16271929260247035326
21641784 216 18115890532808557076
221357 26 18408597046656087597
221490 88 18193847165147238483
22289505 5 18334008367807189652
22393880 68 18261385693834204459
23402539 116 18271530797497536330
23557571 272 13757812376995157411
23559900 14 18340493391237453072
25 1 18261109690302645387
2748010 2 17763198221177158720
2871803 45 18408887304655860076
29717793 49 17704073980083831045
3009799 131 18334289864875778480
3060560 45 18410289220578380286
3472631 163 15213017150797985815
34934 24 18339924935140882082
4072396 5 18261097583496505618
46194498 28 18041277772346834757
5281201 14 18040437702302407597
542803 24 13334737933757813103
602551 16 15267340734148557918
7164475 11 18199473156225608548
7471813 234 17846779615601536544
7808743 9 15936959731361962685
9971528 1 18201997737907271632

> <PUBCHEM_SHAPE_MULTIPOLES>
408.18
10.99
2.01
1.17
6.28
0.89
0.15
-2.28
4.26
-2.08
-0.31
1.25
-0.09
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.945

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$