68942
  -OEChem-05122402473D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.1500    0.3024   -1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    2.1469    1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -2.4900    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -0.2405    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.0155    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.3219    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.6407    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -0.7194   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.0976    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.4492   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -1.3295   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7858    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.7263   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836    0.8486   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.5276   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -0.6510    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    0.8611   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.1725   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -0.4593    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5092    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -2.3879   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -1.4318    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.2618   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    1.4501   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.9696   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.1872    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.4984   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.27
5 0.42
6 0.42
7 0.09
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010D4E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0721

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17458335326125671885
10646746 165 17240481407727991724
11471102 20 18342179977185325376
11640471 11 14562807729533927989
12236239 1 16845580815848894659
12670546 177 18341894125252117623
12730499 353 18187650176591023315
13583140 156 17241054318095954536
14576447 43 17704348892134268206
15210252 30 18041276582393740333
15219456 202 18259988175715518003
16752209 62 16629674038619520257
16945 1 18262520265021015866
1813 80 16558760004993406092
18186145 218 18336275578147967096
19422 9 17346325877232422747
19862831 5 18060137626530859961
200 152 18060425685919191142
20361792 2 17275379889387152153
20645477 70 18343023263564483062
21637258 2 15339118996757243068
221357 26 18342452626210471461
23114952 82 18044091254871826199
23227448 37 17900552473293263444
23402539 116 17386001814608569366
23402655 69 18412829083542276396
23493267 7 17385728014516793131
23557571 272 17459203987587812355
23559900 14 17967816029309737130
25 1 18409168792169501619
2748010 2 17840317945258687168
2838139 119 17024603402579765676
2871803 45 18412545383788454060
296302 2 13262397769594910525
3060560 45 18411410717900891718
3323516 105 18341613758424233683
3472631 163 16226048898988143959
4028521 119 17676483934918694357
42 15 12751239211898947813
465052 167 16916785249452231391
474 4 14057010428973364102
4990 188 18413952788710307319
77492 1 16845302643506881923

> <PUBCHEM_SHAPE_MULTIPOLES>
351.42
8.17
1.7
1.2
3.12
0.28
0.01
-0.73
-3.73
-0.86
0.24
0.36
-0.22
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.675

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$