54526309
  -OEChem-04252404263D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.5231   -1.2466    0.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    1.2031    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    2.6651   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -0.4240   -0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    0.5471   -0.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    0.6056    0.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -1.7961    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    0.0991   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.3397   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.5945   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -0.8492    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.0353   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -0.1657   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -3.2520    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -1.1810   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.1058    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    0.3466    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -0.9248   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    1.3619    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    1.6150    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -2.0754   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    2.0886   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.4302    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -3.8736    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -3.5938   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -1.2706   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -2.1764   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.9203    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312   -1.7244   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    2.3567    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978   -0.1298    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    1.5274    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672    0.3775    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  3  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54526309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
11
7
8
5
10
12
9
14
4
6
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.03
11 0.54
12 -0.14
13 0.1
14 0.14
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.65
20 0.71
21 0.15
22 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.4
33 0.5
4 -0.46
5 -0.49
6 -0.9
7 -0.12
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 20 anion
6 13 15 16 17 18 19 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0340016500000003

> <PUBCHEM_MMFF94_ENERGY>
76.3432

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339630201515824186
10411042 1 17905609157614608123
11045977 3 18272088301411288312
11089746 13 16773787100739500672
11315181 36 18113897208246917092
11405975 8 18409445895344050760
12107183 9 18046900481674863858
12236239 1 17458344169130751582
12403259 118 18270389620640013104
12500047 106 18411978057263338511
12507557 5 18060138756012696848
12507560 40 18342459248865029398
12616971 3 17022904571172884798
13167823 11 18260546744981794914
13403585 85 18412822516780159800
13544592 145 18269286659731772222
13583140 156 17917426579238862862
13668630 136 13984660339605530616
13675066 3 18260556605788694087
14178342 30 18260553358809788342
14341114 176 18412831270340045376
14420673 8 18263084306313686602
14508225 48 18196075867581114071
14844126 61 18264208191754325827
15042514 8 18191033490055794819
15196674 1 18411419501351611382
15375358 24 18201441354673970406
17844677 252 18337960081665292928
1813 80 16805326587228682670
19141452 34 18335421270287168534
19489759 90 18341890809742794055
20645477 56 18409450263067542229
20645477 70 17060065796333138606
21033648 29 17775272894442935898
21065198 57 18411418432052337302
21065199 12 18341049717907912762
21236236 1 18342174484249357511
21421861 104 17751067025967674274
22224240 67 18340216194343367305
23402539 116 18342733014343782341
23503953 91 18333168384226760428
23559900 14 18272091552917971806
26918003 58 18343581850400343480
300161 21 18412538791419693572
3545911 37 18342741810526494428
4073 2 18260269698633526274
4214541 1 18410856572730491252
5104073 3 18410849993352174066
5364581 5 18124867117636580304
542803 24 17894353289428614892
559249 180 18261951860517592458
573450 72 18261104201524306106
5924683 9 18270959171541859527
77779 3 18411138065251029030
9709674 26 18342464737559427454

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
13.61
2.41
0.76
12.96
0.88
-0.01
-3.65
-3.03
-3.46
-0.09
0.05
-0.06
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.621

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$