4846
  -OEChem-05092406013D

 31 34  0     0  0  0  0  0  0999 V2000
    2.6202    1.6400    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    3.2018   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -2.6120   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    0.6298    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -1.6541    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    0.6913   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -1.0218   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.2083   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.0053   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.8386   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.4001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    2.2330   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -1.5856   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    2.4276    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -0.7583   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.5461    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.5393   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.6840   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -1.8279   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    0.7860    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -1.5940    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -0.2879    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.6160    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    3.4511    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172    1.5204   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.6720    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -2.8521   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.8025    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -2.4312    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831   -0.1076    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930    0.6196    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4846

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.11
11 0.09
12 0.54
13 0.54
14 -0.14
15 0.18
16 0.08
17 0.11
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.71
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 -0.65
5 -0.57
6 -0.6
7 -0.63
8 0.03
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
3 4 5 23 anion
6 1 7 9 11 15 16 rings
6 15 16 19 20 21 22 rings
6 6 8 10 13 17 18 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000012EE00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4542

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411983521089681462
10693767 8 18128233732194405207
10906281 52 18268169650063937687
10967382 1 18338517555049666918
12011746 2 18411699885074150767
12107183 9 17543344961096318050
12166972 35 17749112192666078276
12236239 1 17894349973365787046
12553582 1 18339065073375751110
12788726 201 18335979783608062288
12838862 33 18338215133580945576
13140716 1 18122620815190421240
13288520 33 18411702071386551607
13402501 40 18411982459546931094
13685833 64 18335706074386013387
138480 1 15240039435335352612
13862211 1 18411416228565640687
14115302 16 17894920671403332798
14790565 3 18410580552473484073
15042514 8 18194399992247468408
15099037 51 18409448102757137951
15196674 1 18410575076078438565
15352361 1 18410575106143196642
15927050 60 17622163894615538796
16087824 20 18337672993631082877
17492 89 18194681471746623298
1813 80 17530962501499053276
19141452 34 18201718496028880647
19591789 44 18338797814566541594
200 152 18202281416006837699
20028762 73 18130503136804898927
20510252 161 18271526390586992256
21236236 1 18341613655741047289
21267235 1 18410300219709868426
21279426 13 18337106748930330269
21792934 111 18339911645768497545
221490 88 18118691155963489482
2297311 6 18342466911181553078
23402539 116 18343578551633514151
23522609 53 18123221027880221649
23557571 272 18200882781846001068
23559900 14 18340200907937854832
283562 15 18338516335706385529
2871803 45 18334011679617195802
3004659 81 18187082858650379102
335352 9 18410573981779702293
34934 24 18339919445766515306
350125 39 18411139108506550016
3545911 37 18410574003038280054
4214541 1 18338797806562247300
465052 167 18343026622223568846
5104073 3 18198897029618284232
5283173 99 18115579349305526749
59755656 215 18337673009966407327
6138700 20 18409449163508759843
8863177 126 17824838973250262379
9709674 26 18341336578995457726

> <PUBCHEM_SHAPE_MULTIPOLES>
434.02
11.59
2.7
0.59
0.16
1
0
-4.58
0.01
-0.69
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.743

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$