21140928
  -OEChem-04252421313D

 28 29  0     1  0  0  0  0  0999 V2000
    5.5860    0.4141   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    2.4474   -0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -1.4374    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -1.7116   -0.3368 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1112   -1.7726   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -0.4926    0.2584 N   0  3  2  0  0  0  0  0  0  0  0  0
   -4.1750    0.3293   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -1.5859    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.8826    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.0212    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.5846   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    1.3595   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.7412    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.5719   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.2893    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.1201   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.2315   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.8897    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.0602   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    2.4425   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    0.9794    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.6778   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    0.1829    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -0.1160   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.5380    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    0.7290   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -2.5984    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -0.0799   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
21140928

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.51
10 0.01
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.62
18 0.62
19 0.69
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.37
27 0.37
28 0.4
3 -0.57
4 -0.75
5 -0.57
6 0.49
7 -0.49
8 -0.49
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 7 8 11 17 18 19 rings
6 9 10 13 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
014295C000000001

> <PUBCHEM_MMFF94_ENERGY>
50.865

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.06

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18059853939772774440
11046707 91 18408039615424138529
11796584 16 18269273452886600118
12236239 1 17676204667207176224
12403259 226 18271517693542046273
12403259 415 18060131055051867657
124424 183 17846492604416956816
12507560 40 18130216151247353960
13167823 11 18335419050068722582
13288520 33 18411702079791882837
13675066 3 18130781257237096448
13862211 1 18339361993909809847
14252887 29 16272216262836067252
14386348 63 17846502538591630670
15042514 8 18265899236680377083
15196674 1 18410293571438201790
16752209 62 18261381270202044771
17804303 29 18413106186590562729
17834072 33 18261114105945763588
18186145 218 15792021099139456548
19422 9 18040157326742378796
200 152 16226042301739080493
20279233 1 17703793612876327917
20681677 155 18114464478684529697
20871999 31 18334295366254293360
21065201 7 18338226090021399616
21267235 1 18335426802658947187
22646028 28 18187081771358988970
2297311 6 18342465854118652477
23175994 123 17275387603169593144
23402539 116 18409163294606244045
23402655 69 14056990624931941859
23557571 272 18343587338762197993
23559900 14 18341043099031377136
23598291 2 17749681739367798676
26918003 58 16487258794014459355
312423 11 18114476650948997901
3286 77 17489024976363440841
34797466 226 18130239263046785028
4214541 1 18410293584022442844
465052 167 17632864135723879462
474 4 16807301434735324380
5104073 3 18271803489171091088
559249 180 18261669255906369738
573450 72 18261668190601311208
59755656 215 18409726232355414223
69090 78 17560794476848484479
7364860 26 18194682802759080688
7495541 125 18130786793655922912
77492 1 17603302643975966489

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
10.31
1.75
0.94
3.41
0.01
-0.1
3.44
0.69
-1.79
0.06
0.78
-0.14
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.135

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$