91466
  -OEChem-05112415193D

 42 45  0     1  0  0  0  0  0999 V2000
   -3.0029   -2.2721    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.2918    0.5156 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3679   -0.6363    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0748   -0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118    1.0736   -0.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8459   -1.3663   -0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9574    0.7849    0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2897   -1.6151    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.5072   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -2.3855   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.6666    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.6578    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.7607   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    2.7164    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -2.1116    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    1.2998    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -1.0862    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.0448    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.2324   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.9434   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -1.5019   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.9205    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -2.6288    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -1.5548    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    3.2563   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.6823   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -2.3294   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -3.4066   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.8418   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.8121    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.5008    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -0.4876   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.8433   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    2.7624    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    3.7164    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6772    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -2.3457    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -2.7754    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    2.0250    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.2298    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    0.0380   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -0.4062    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91466

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.27
12 0.27
17 0.57
18 0.06
2 -0.81
3 -0.66
4 0.27
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
6 2 4 5 9 11 14 rings
6 2 4 6 10 12 15 rings
6 3 4 5 6 7 8 rings
6 3 7 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0001654A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4063

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856542491588445
1100329 8 15095641668613055265
11132069 177 18338508617502402890
11680986 33 18411141329188758167
12011746 2 18411134723555417996
12251169 10 18411695461331649858
12382932 28 18267302028052298298
12553582 1 18266466399199494327
12633257 1 18337382734643496186
12696612 119 18410577292313205436
12716301 132 17539668228277510352
13132413 78 18412545384004829308
13140716 1 18338235942644766954
14178342 30 18410290354328232401
14223421 5 18337670914122151579
15442244 35 18410856512600923249
16945 1 18339079396922644543
17492 89 18339079393013779827
17804303 29 18338804390156158063
17990270 104 18410295817410458154
19591789 44 18338517568683954044
20510252 161 17547570379807454266
20559304 39 18336553805876213877
20588541 1 18196088833433187454
20905425 154 18340778151019710695
21501502 16 18411140255357360781
21524375 3 17768537436218699196
22721475 48 18265618675882145988
23184049 29 18409452487929127727
2334 1 18410014316563788551
23388829 49 18124305266788110663
23402539 116 18053367813185022151
23463225 33 18408322168284588204
23557571 272 17624427381193778382
23559900 14 18412819205217832801
2748010 2 18338515227187987790
43471831 8 18120937471077453296
5104073 3 18410864261418238819
5939293 188 18412823560499352168
7364860 26 18341618139306706372
7832392 63 18268996392925000307
81228 2 17617960040248950958
84936 31 16486127271874218198
8809292 202 17977948977751943326
9709674 26 18412827988790294231

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
5.51
3.11
0.91
2.99
0.49
0.09
-1.27
-1.39
-1.08
0.04
-0.32
0.08
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.194

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$