74426
  -OEChem-06042102363D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0796   -0.0034    0.1995 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.0100   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.1314   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    1.1914    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.3108    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -0.0049   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.2056   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -1.2102   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2108    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.2051    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.0054    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.1484   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -2.1570   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.1533    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -2.1437    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    0.0094    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.4705   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74426

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.67
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.5
2 -0.27
3 -0.68
4 -0.65
5 -0.65
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000122BA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.7058

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411418457700815273
12932764 1 18412539916257993951
14325111 11 18337111176709367653
15775835 57 18336834104079390833
16945 1 18334007337173111925
20645464 45 17989212538027807999
20653085 51 14405182863588831331
20871998 184 18200038464042528055
21028194 46 14477243764588066205
22445834 79 18186798041556317587
23552423 10 18116154557079286093
29004967 10 14707209919929823205
3248919 1 17458339753783013003
369184 2 18412255138820665307
5084963 1 18113900407870926021
8030462 33 18335412482689232775

> <PUBCHEM_SHAPE_MULTIPOLES>
206.75
4.89
1.4
0.87
1.69
0.04
-0.03
-0.03
-0.45
-0.45
-0.16
0.34
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.285

> <PUBCHEM_SHAPE_VOLUME>
121.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
