67767756
  -OEChem-04252411403D

 27 27  0     0  0  0  0  0  0999 V2000
    1.9881    0.4769    0.0031 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -2.3631    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    1.7620    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.0056    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.2070    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -0.2187   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    2.3505    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.3258    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.0313    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.7256    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.6316    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -0.6059    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.1004    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.1606    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -1.3002    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.0884   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.3119   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.1452   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    2.6438   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    2.7831   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    2.7838    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    2.0784    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -2.6637    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.8570    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -3.2044    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.7280   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.5399    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67767756

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.46
10 0.1
11 -0.15
12 -0.15
2 -0.53
22 0.15
23 0.15
24 0.15
25 0.45
26 0.4
27 0.4
3 -0.9
4 -0.22
5 -0.08
6 -0.08
7 -0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 cation
1 3 donor
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
040A0DCC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2072

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 14907913712266683796
12524768 44 18053388991563075142
12716758 59 18341341070855632694
12932764 1 17967533492832578052
13380535 21 18265913366763441691
13380535 76 18337662028146188923
14325111 11 18410574019532593833
14648413 74 18270694176512659188
15219456 202 18059583541585252892
15279308 100 18410864256495854676
15775835 57 18113901567649518844
16945 1 18410575067694264775
18186145 218 18130794404100587849
19973954 147 18341337806812642324
20233049 118 18261398789263200356
20510252 161 18199475531105166345
20559304 39 18260542338250228394
20645464 45 18060411443549278954
20645476 183 17676777585822091166
20653085 51 18341626922535938857
20871998 184 17623859323774804550
21040471 1 18410575058998919591
21501502 16 18267580389309873936
22445834 79 17968640692757639578
22802520 49 18199209423505479966
230 275 18273209768542623008
2334 1 18266458891686630313
23463225 33 18261101938081731482
23552423 10 17899134090076123220
23557571 272 17489013963592702395
23559900 14 18271537399511104430
2748010 2 18338518663299175813
3248919 1 18060136574021448136
369184 2 18042393793564839985
5084963 1 18060150859245990546
53812653 166 18270119006954956272
7364860 26 17984697818514356374
74978 22 18409166631980247612
8030462 33 17895474850985900226

> <PUBCHEM_SHAPE_MULTIPOLES>
254.32
4.71
2.15
1.03
0.46
0.1
0.02
1.26
-0.04
0.37
0
-1.1
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.909

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$