7424
  -OEChem-05102412323D

 17 17  0     0  0  0  0  0  0999 V2000
    1.9508    2.4191    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -2.3524    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.1584    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -1.1106    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -0.0438   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    1.1832   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    1.2219   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.1931    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.0338   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.0844   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.1955    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    2.1253   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.0713    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    3.1355    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -2.1387    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.1203    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7424

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001D0000000001

> <PUBCHEM_MMFF94_ENERGY>
28.5845

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338799047485880292
12897270 3 18337953514517443925
13380535 76 18192145125631922634
14128692 85 18340492149232067254
14325111 11 18266458883170425313
14648413 74 18408604734330828177
16945 1 18410574010952955398
17990270 104 18410009914264599035
19973954 147 18410293601471155457
20645477 70 18411412934816562711
20653091 64 18411703162181696450
20871998 22 18126571106934626694
21040471 1 18050286174192378852
23552423 10 18409732867546610215
241688 4 17978230457065416874
2748010 2 18123462787583489766
29004967 10 18409449154707426074
5084963 1 18201725105898769769
63268167 104 18338804411689127385
7364860 26 18342739624150601512

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.67
2.19
0.58
2.29
0.08
0
-0.13
0
-1.45
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.767

> <PUBCHEM_SHAPE_VOLUME>
113.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$