70702454
  -OEChem-04262404543D

 25 25  0     0  0  0  0  0  0999 V2000
    2.2977    0.4951   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    2.3010   -0.2316 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.0608   -0.1500 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.7063    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    0.6448   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.2463   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.6539    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    0.1110   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -1.1574    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    1.6990    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.2739   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    0.7261    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -2.7130    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -0.7598    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -0.8334   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -2.2493    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    1.6381    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    2.7198   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.5647   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -2.0183   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.3700    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -3.2562   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.5526    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.1722    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.9998    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702454

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.14
11 0.14
12 0.28
13 0.15
2 -0.75
3 0.57
4 -0.14
5 -0.05
6 -0.14
7 -0.15
8 0.17
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0436D57600000002

> <PUBCHEM_MMFF94_ENERGY>
40.4283

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18410569548492666592
12423570 1 17701832195796302527
12524768 44 18195811764940078119
13140716 1 17906174301741605155
13380535 21 18267598926214370797
13380535 76 18337944598054548023
161256 15 18341622468808093550
16945 1 18338523061403670135
193761 8 18266460897362244719
20511035 2 18267589004871760751
21040471 1 18410016502733628236
21501502 16 18339080371875173179
22344851 341 18263640671490925626
2334 1 18410295778845566199
23402655 69 18340188715047558149
23463225 33 18334571356726383834
23552423 10 18188501172135413198
241688 4 18264778648866663011
2748010 2 18338521828753357087
5084963 1 18058742440521841122
53812653 166 18343580741766304145
66348 1 18122348982067169263
7364860 26 18128534869172251766

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.94
2.37
0.68
0.08
0.03
-0.06
-0.15
-0.68
0.03
0.11
0.17
-0.03
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.103

> <PUBCHEM_SHAPE_VOLUME>
134.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$