63115654
  -OEChem-05052408263D

 35 36  0     0  0  0  0  0  0999 V2000
   -5.4240   -1.0442    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -2.0986   -0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    2.9101   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    2.4910    0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.0019   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964   -1.3517    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.3217   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    0.6710    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -0.2332   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -1.6565   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.3291    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.8631   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -1.0055    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -1.9983   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -0.9498    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.0877   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316   -0.3456    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496    1.6919   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.9754   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0746    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -0.3644    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    0.9889    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.4843   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    1.0866    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -3.0414   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -1.9785    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.6736   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    2.7175   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    1.5051   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773   -2.3194    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959   -0.6330    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    0.4929    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -0.0866   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356   -1.0680    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    3.8524   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63115654

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 -0.15
12 0.54
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.4
31 0.4
35 0.5
4 -0.57
5 -0.55
6 -0.9
7 0.12
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 20 anion
6 7 8 10 11 13 14 rings
6 9 15 16 17 18 19 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>
10

> <PUBCHEM_CONFORMER_ID>
03C3118600000002

> <PUBCHEM_MMFF94_ENERGY>
89.9301

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335412509287173032
10366900 7 17530967964480844643
10688039 33 18187928339647146124
11045977 3 18260551151866141067
11646440 116 18130785642578021946
12236239 1 17346597478380117075
12403259 226 18335978671264403093
12403259 415 18114455708915101861
12507557 5 18342173332607226473
12507560 40 18334855030568321965
12616971 3 18060134366919668983
12788726 201 17346054332400118425
13081056 2 18408603673568715085
13402501 40 18408322168347839807
13583140 156 18188476987617811471
14341114 176 18410295817304859161
14866123 147 17045142992371500218
15196674 1 18410009935744885621
15475509 35 17023168415203318616
17844677 252 18410580565468921841
18785283 64 18335416932903488556
19433438 28 18260546719137949513
21033648 29 18114445817463215213
21065198 57 18408603656293952279
21267235 1 18341055125503989950
221357 26 18410009914322491349
221490 88 18336550503283863578
23402539 116 18059845139010128262
23558518 356 17973720574033540298
23559900 14 18186798089280745581
300161 21 10447926153102416695
3004659 81 18042690512425723022
335352 9 18412544310510931958
350125 39 18409451379738005141
351380 180 18409446986128717123
3545911 37 18341894082402683878
4214541 1 18409166580635708477
5104073 3 18338230466614167137
542803 24 15482665775612357459
7495541 125 18260551121416124430
77779 3 18409166610542224005
9709674 26 18263082265713116907
9999458 23 18261110794494414254

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
13.09
2.42
0.71
8.91
1.26
0.01
-2.82
-1.84
-2.26
-0.01
0.29
0.08
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.646

> <PUBCHEM_SHAPE_VOLUME>
218.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$