21694
  -OEChem-04242418223D

 28 31  0     0  0  0  0  0  0999 V2000
   -4.6369   -0.1102   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3922   -1.9184   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -0.6729   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0676    0.4410    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -0.1034    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -0.4185    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    1.8436    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -1.5059    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.7562   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.1357    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.8056    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -2.3420    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    2.6796   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    2.1433   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    2.3669    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.2020   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.5182    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.1805   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -2.6049    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -3.4239    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    3.7617   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.8241   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    3.4426    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -3.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.8435   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.9826    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.5978   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
21694

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 8 11 12 rings
6 4 5 7 9 13 14 rings
6 4 6 7 10 15 18 rings
6 5 8 9 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000054BE00000001

> <PUBCHEM_MMFF94_ENERGY>
83.0395

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266459797977821574
10967382 1 18338517572461800576
11132069 177 18266454313435829960
11471102 20 18410288133872091373
11578080 2 17314487289394984276
11680986 33 18192155003882506786
12011746 2 18410295804725932230
12403259 226 18409725157985524244
13140716 1 18050279560037455104
13221675 6 18411136943779423974
13583140 156 14261350198345804519
138480 1 18410574032565513572
14178342 30 18196081145547677776
14790565 3 17688318201601863340
15042514 8 17977660906006360834
15196674 1 18338517435207359492
15442244 35 18411702045479623760
15536298 74 18343301487435196408
16945 1 18338517546734168836
193761 8 17906452478178131302
19591789 44 18122347036505448119
200 152 18202555173301896445
20028762 73 18129942398807198671
20510252 161 18271805679541335416
20645477 70 18335412526203141703
20739085 24 18190486963651086081
20905425 154 18124596371281991454
21267235 1 18410865330037276782
21501502 16 18337958887331860904
221490 88 18335989773607196083
2334 1 18338797814798611116
23402539 116 18342165661806471310
23463225 33 18409449167803233436
23559900 14 18412257350824158152
2748010 2 18339075969813172292
2871803 45 18335978684185994279
335352 9 18266741286002360733
350125 39 18410296895416042648
5104073 3 18339641136059299032
7364860 26 18341611572592062552
8809292 202 18260553346140859115
9709674 26 18410579499953347382

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.3
2.99
0.6
2.02
0.63
0
-1.85
0
-0.31
0
-0.06
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.569

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$