67034165
  -OEChem-04192420133D

 36 38  0     0  0  0  0  0  0999 V2000
    3.5162    0.9907   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -2.3360    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -1.9775    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.1872    0.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -2.4383   -1.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.1609    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.5540    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    1.5209   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.1650    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.7597    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    0.5094   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.7188    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    2.1388    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    2.8506   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    3.4515    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    3.8079   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    0.0739    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.6649   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.7794   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -0.0795   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -1.8185   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -1.0258   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    0.1689    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -1.5090    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.9478    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.1674   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    4.1951    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    4.8288   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    0.7982    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -2.2981   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    0.5334   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -2.5567   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.2648   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -1.1466   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.2354   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -3.1639   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67034165

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.03
11 0.05
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.62
2 -0.57
20 -0.15
21 -0.15
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
34 0.15
35 0.37
36 0.37
4 -0.48
5 -0.8
6 0.12
7 0.44
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
6 12 17 18 20 21 22 rings
6 4 6 8 9 10 11 rings
6 6 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7

> <PUBCHEM_CONFORMER_ID>
03FEDC3500000001

> <PUBCHEM_MMFF94_ENERGY>
72.2542

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18193838128830861905
10764073 3 17476016568254174073
10906281 52 18190191250894738392
10967382 1 18336277841574971040
11265709 11 18410291380935925856
11578080 2 17773858853332900449
116883 192 18268995293196984468
12035759 4 18044370526519536937
12422481 6 17623602773083877633
12553582 1 18339095838279207458
12730499 353 17972881651298964323
12788726 201 18264494983883847266
13004483 165 18266723710938429274
13009979 54 17917723408940071299
13083527 12 18339345427903853616
13134695 92 18335980947438652084
13140716 1 18118700833110513032
14250199 8 18265611173054269325
15210252 30 17676486142305759285
16945 1 18192169293681987680
17357779 13 18127393588765515183
1813 80 18342465794094780895
18335252 114 18339347588863663421
19591789 44 16752694854949536953
20626108 58 18059277868599649575
21634736 98 18269840972363211221
221357 26 18334284367449664821
2255824 54 18124314071360427453
22620623 9 17910689665495389422
23114952 82 18115302427057303957
2334 1 18263101967197556656
23402539 116 18339355254283072762
23419403 2 17682913913425846660
23566358 2 18335133163897232124
23598291 2 18272375274072719027
238 59 17763177347140150063
25 1 18116716424685228361
2748010 2 18262817163631754096
340366 18 18271798039248300639
4280585 95 18341896268995024014
46194498 28 18189322628265846389
59444896 2 12227196164980414116
7164475 11 18266459802604591838
7471813 234 18336254661736603598
81228 2 18266186023802938168
84936 182 17840025474812855761
9981440 41 17402318769091967577

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
7.13
3.87
1.21
4.66
3.23
0.03
-4.68
2.38
-2.7
0.54
0.41
-0.45
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.526

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$