5353472
  -OEChem-04192421223D

 29 30  0     0  0  0  0  0  0999 V2000
    1.1158   -2.6666    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    2.8209    0.0240 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6128   -0.5622    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    1.3778   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -1.2779    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.5479    0.0172 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2928   -0.1231    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.7240    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6694   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.7331    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.5195    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -1.4308   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.9487    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    1.3560   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -0.8106   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.5789   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.9403    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.1522   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194    0.2089   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -2.5173   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    1.6081    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    2.4378   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -1.4146   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    1.0570   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -2.0118    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.8707    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745    0.8539    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -0.4835   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705    0.8021   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5353472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
10 -0.03
11 0.11
12 -0.15
13 -0.07
14 -0.15
15 -0.15
16 -0.15
17 0.02
18 0.93
19 0.28
2 -0.63
20 0.15
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
3 -0.43
4 -0.57
5 -0.22
6 0.66
7 -0.17
8 -0.21
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B00000000001

> <PUBCHEM_MMFF94_ENERGY>
46.8752

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410575093485141635
10411042 1 18050286960726022506
10688039 33 17967532341876704485
11471102 20 18410573993746666990
11578080 2 13697311840377810076
12107183 9 17620760483944218891
12236239 1 17846780711060367351
13167372 99 18272093743377816177
13533116 47 13973698186922270804
13862211 1 18410291372446627306
14170010 4 18410292532024396225
14341114 176 18408328795941255025
14464042 87 17988932149767916713
15048467 5 17530971319409472004
15196674 1 18410575046246107365
1601671 61 18410573968261927228
17834072 33 18272086115209715735
200 152 18131068225635188921
20645477 70 18341614776421569582
21267235 1 18339930324945166830
21279426 13 18264767645118343788
212847 35 18334579061560291196
21452121 103 18271232911746369208
21709351 56 18339916108629674447
221357 26 18410006624863190237
22289505 5 18337102367826564741
23402539 116 18130782369338201343
23402655 69 18343300374885699079
23559900 14 18337386141206676297
29717793 49 17632582629938417245
335352 9 18410857681512613966
34797466 226 16056882463570363064
34934 24 18339637958305777466
351380 180 18409448107384239177
3545911 37 18409730669108917051
4072396 5 18335972108918332858
4073 2 18040722510617150595
4214541 1 18410856564667960385
42630746 31 18342459227216366374
4340502 62 16443342092246242378
495365 180 17417521532107066728
5104073 3 18410292553288217531
59755656 215 18261390023308548711
602551 16 16009327516316835251
8272917 22 18341616996766615894
9981440 41 17333077028448685648
9999458 23 18113617923793243854

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
13.16
1.99
0.58
20.26
0.29
0
0.69
0.17
-1.62
-0.01
-0.06
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.399

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$