338261
  -OEChem-04242423543D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.5064   -1.4416    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    2.4325   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -1.8032    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -0.6125    1.1025 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2389   -0.6770   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -1.6032    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.3066   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -0.4505    0.0035 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6960    0.8882   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.5758   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    1.3578   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.7063    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.6351   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.8994    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    1.2159   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.0029   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.2608    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.1899   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -1.0842    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    2.4419   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    0.9041    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.7773   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.1260    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -0.0012   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -2.6167    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    0.7015   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
338261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.03
11 -0.18
12 -0.15
13 -0.15
14 0.62
15 0.62
16 0.13
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 14 15 19 rings
6 9 12 13 16 17 18 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>
0005295500000001

> <PUBCHEM_MMFF94_ENERGY>
59.5346

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18202280290846952976
11046707 91 18334573546964668737
11471102 20 15213020453680291076
11796584 16 18197499528606438190
12236239 1 17676488336848871676
12507560 40 18130216151273734224
13288520 33 18411420604815165700
13675066 3 17917988373988473868
13760787 5 16226051063825675192
13862211 1 18339360898666769087
14252887 29 16486981674345414820
14386348 63 17775007877416951662
15042514 8 18267306615827268639
15375358 24 17704067361665854228
16752209 62 18334002917973641283
17804303 29 18413107286044155233
17834072 33 18113340829672684076
1813 80 17168424857815776054
18186145 218 15574719122757692148
19422 9 17967537890894776956
200 152 16660080005618918989
20279233 1 17704075087868869300
20645477 70 14346063196984113320
21065201 7 18411975832586285048
21267235 1 18335710463584113891
22646028 28 18186518821437216162
23175994 123 17275106123892620936
23402539 116 18409725140800549533
23402655 69 14201388396043866247
23532345 12 18187368731030282780
23557571 272 18272940405257564469
23559900 14 18341608252355781760
23598291 2 17822019717481869068
26918003 58 16558753425192926115
296302 2 13183024016369031589
312423 11 18115885133886666741
34797466 226 18059027193492814844
4214541 1 18410573963682298660
465052 167 18118133682879743843
474 4 16952263255328148180
5104073 3 18412546539087425025
559249 180 18187921729475868291
573450 72 18261388919000858624
59755656 215 18411417281217763311
602551 16 18412261744459449530
69090 78 17489302027471154159
77492 1 17675925391259158285

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
10.29
1.65
1.02
3.4
0.17
0
-3.79
0.06
-2.27
0
1.23
0.07
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.828

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$