10511982
  -OEChem-04262420423D

 29 30  0     1  0  0  0  0  0999 V2000
    2.4589   -1.6832    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    0.4505   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.4802    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.0331    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    0.1974    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -0.3809   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1907    1.4422    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.9073    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.7283    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.4901   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.5967   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -1.7251   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    2.6245   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.9297   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.7219    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.9470    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.3755   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.8751    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    2.5484   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -2.0455   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -2.5117   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -1.6607   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    3.4855   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.4124   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    2.9336    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    0.4033    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063   -1.1799    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -1.4000   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -0.9642    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10511982

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
8
5
9
3
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
13 0.14
14 0.56
18 0.15
19 0.15
2 -0.36
26 0.36
27 0.36
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 9 10 14 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00A0666E00000001

> <PUBCHEM_MMFF94_ENERGY>
27.6304

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18188216403119162324
11401426 45 18408879663771903520
11471102 20 18334293197263939541
11578080 2 17845067671971336113
11769659 78 18201715163023261566
12202030 40 16915958270267727612
14128692 85 18272368723778048667
14576447 43 18198053879713638199
14993402 34 18343024414657649959
15477762 27 18266456688642473767
15757776 16 18409725188050373238
16945 1 18262248797508151720
18186145 218 17313097562299758963
200 152 18335698321616421134
20201158 50 18186804694402506746
20645477 70 18411981394817093527
20871998 184 18199187282769753397
21296965 67 18411417306586477769
21501502 16 18190747431857855568
221490 88 17974856378166434315
2334 1 17687757442339238424
23388829 49 18410295826100794956
23402539 116 18335975411637309382
23402655 69 18407758127546663029
23557571 272 18059577936816364344
23598291 2 18128820931432056045
2748010 2 17758977195690038360
353137 74 18186795846891150713
7364860 26 17985543600843908737
8030462 33 18042137491797691462
81228 2 18262241010374150905

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.88
2.07
0.8
1.39
0.99
0.01
-2.63
0.75
0.24
0.25
0.25
-0.13
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.83

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$