7568
  -OEChem-10091912173D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0010    1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -1.9821    0.8697 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8646   -1.9825   -0.8697 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7006   -0.6509   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -0.6513    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -1.0050    0.0899 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7656   -1.0054   -0.0898 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1656    1.1729    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    1.1606   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.0811    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0811   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    1.5428   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.5426    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.2705    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2709   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.6406    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.6409   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    0.8211   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    0.8209    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.2154    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.2120   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    2.3922   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    2.3920    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -1.4822    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -1.4824   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    1.1386   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    1.1383    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  4   2  -1   3  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7568

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.13
15 0.13
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
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
6 8 10 12 14 16 18 rings
6 9 11 13 15 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>
00001D9000000002

> <PUBCHEM_MMFF94_ENERGY>
69.3314

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341315787649349248
100836 57 9727632817239369074
10498660 4 9583526403771344283
11132069 177 12319740284557350289
11796584 16 18189047599755705298
12032990 46 18410856559640192325
12363563 72 18409460184167702212
12596602 18 15841549682449343162
12633257 1 15769770281895428943
12954195 1 18261382292763444941
13288520 33 18334012783175909957
13955234 65 18128815429474091728
14115302 16 17168147887811066897
14252887 29 17346602929046868532
14294032 229 16806711882434869941
14341114 328 14836119983264468610
14386348 63 18410573989446450917
16752209 62 17458336442780219265
17870717 6 17967534554237938039
18186145 218 12613050383207706260
19050596 39 15554443019923273253
19141452 34 18270964661068940535
193927 3 18410583885051068420
19784866 240 18411426106953225381
19862831 5 15719396152358307305
200 152 17846211142325089501
20028762 73 17560795567311931134
20261772 1 17846775217723499222
20281475 54 18410866455255476268
20374829 77 18260265257130478323
20645477 70 18411698790374454696
20871999 31 17458067036329307348
21065201 7 18114452392704697769
231179 274 8214138560552421900
23402539 116 17895188870583501141
23402655 69 12468635032071913680
23403322 49 18335985280997265459
23557571 272 18335135363189499845
23559900 14 18041559247075754789
26918003 58 17989205945448245881
2838139 119 8502375490497394194
2871803 45 18260264148622877202
316301 35 18408600383724526162
3286 77 18201440293701204904
4047638 21 9583523122680002816
465052 167 18273500078726088566
5104073 3 17916299447124572616
5718773 13 18410567388082554947
59755656 215 18114175303401260099
59755656 520 18120088378368008973
76465 3 18410854364911611746
9709674 26 18116153453351805881

> <PUBCHEM_SHAPE_MULTIPOLES>
351.7
11.8
1.75
1.02
0.04
0.05
0
7.29
0
0
0
0
0.04
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.939

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$