13080944
  -OEChem-04182404223D

 22 23  0     0  0  0  0  0  0999 V2000
    0.4940    2.8698   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    0.5975    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -1.6461   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.5429   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -1.1403   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.1389   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.2001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -1.8082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -0.1264    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -1.4653    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.4948   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.1873   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    2.0060   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    1.9015   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -2.8614   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.1392   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.2443   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    3.0077    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.3469    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13080944

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.45
22 0.5
3 -0.57
6 0.08
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
6 4 5 10 11 12 13 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00C7997000000001

> <PUBCHEM_MMFF94_ENERGY>
45.3386

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334010575325291202
10219947 1 18342177769160834518
10618630 7 18409730621389562174
10967382 1 18338799043038120358
11132069 177 18411695469879451418
11471102 20 18410005542151123277
11769659 78 18409725149300774010
11806522 49 18266455584830837879
12032990 46 18411142424231663622
14144814 61 18412545418274825435
14251717 144 18338793532616230743
14325111 11 18410855481682204003
15196674 1 18410856568309014342
15501101 241 18333731355174892372
15536298 74 18272089409423043496
16945 1 18338516468449360260
18186145 218 17749387048776646143
193761 8 17546164563923202310
20201158 50 18335420162101424363
20588541 1 18334860558085574242
20645477 70 18412259511108500655
20871998 184 18058162826306269238
20871998 22 18270971137109463702
21267235 1 18411428301470893791
21501502 16 18194407693218567832
221490 88 18119814861516921395
2334 1 18410573959402765862
23402539 116 18341884187040763654
23463225 33 18410012113419508958
23552423 10 18188777141333023078
23559900 14 18195800770520288402
2748010 2 18339637837207903828
3071541 12 18267026248197596916
3071541 158 18260546744607463125
3312278 4 18410014316732476603
34934 24 18338506465576172327
528886 8 18411976975174264122
53812653 166 18342734165210485696
63268167 104 18411422829814011977
7364860 26 18197216064511262696
81228 2 18120949299523070144
8809292 202 18260272940537321027

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.54
2.16
0.6
2.04
0.85
0
-1.86
0
-0.28
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.597

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$