906542
  -OEChem-05042410153D

 30 32  0     0  0  0  0  0  0999 V2000
    1.4834    2.6368    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.5849   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.9944    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    1.0718   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.6246    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -1.2873   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.6761    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.3304   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.0542    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    0.3582    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    1.4977    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.4120    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -0.2869   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -3.4205    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.0019   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    2.0845   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.9556   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -0.5102   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095    1.7258   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.8545   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -3.7027   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -4.0169    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -3.6849    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    3.0980    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.9546   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    1.9341    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -2.0218   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -1.2249   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    2.7998   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    1.2244   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
906542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.45
11 0.63
12 0.57
13 0.84
14 0.37
15 0.4
16 0.3
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.38
30 0.15
4 -0.42
5 -0.66
6 -0.66
7 -0.49
8 -0.62
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 donor
1 8 acceptor
3 5 7 12 cation
6 3 5 7 9 10 12 rings
6 4 6 9 10 11 13 rings
6 8 15 17 18 19 20 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000DD52E00000001

> <PUBCHEM_MMFF94_ENERGY>
51.0713

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689998929541807338
10608611 8 18335981970273922981
10616163 171 18411981390812555687
10693767 8 17986951847616977510
10967382 1 18410856525290620202
11471102 20 18411135827050834901
12107183 9 17620477905182044625
12236239 1 17775283846129511625
12403259 415 18261106366087869533
12592029 89 18409167688326269395
12644460 14 18261111807742706131
13140716 1 18409161151512430874
138480 1 17906170646645873195
14178342 30 17834095817473223464
14341114 176 18336272309867986297
14415576 193 18409451371121436925
14790565 3 18409454704122274732
15099037 51 18411140225577569414
15196674 1 18410574006652849765
15442244 35 17980200777792040259
15536298 74 18342176665369972765
1601671 61 18337391535052597108
18186145 218 18410569578552032885
19591789 44 18410291380851789686
19784866 9 18340768148199146907
200 152 18131347514705654353
20645477 70 18272089345046403503
21267235 1 18411990143253882127
21421861 104 17681553632262232050
21524375 3 18334575771673449019
21709351 56 18411130334178021477
221490 88 18337400352905844619
23227448 37 18342174522503331711
23402539 116 18272926128780985044
23402655 69 18272088313953376965
23557571 272 13542466427936775259
23558518 356 17540248074885221832
23559900 14 18196086647184629067
25 1 18336262366512293799
3004659 81 18261118431563490598
3060560 45 18413107238762793342
335352 9 18410575089812744854
34934 24 18339357599957403184
350125 39 18266464389529268115
3545911 37 18409168780017790069
4214541 1 18410855452197863525
474 4 18410012130757555843
4990 188 18060145327201552142
5104073 3 18409449202094537377
543358 83 18196657293903489577
58051976 378 18342174436783138727
59755656 215 18335138640402079303
6138700 20 18339083658295775262
633830 44 18342737407731329455
69090 78 18340484564251289663
7364860 26 18339924792758446151
77779 3 18410856555782776109
8272917 22 18341054004169320695
9709674 26 18410299086487738507
9999458 23 18113338617959750878

> <PUBCHEM_SHAPE_MULTIPOLES>
369.97
9.84
2.74
0.58
4.67
1.06
0
-3.76
-0.12
-1.46
0.02
0.05
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.348

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$