424
  -OEChem-05102422233D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.6608    1.5956    0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.1567    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    0.9718   -0.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.5661   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.6945    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.7448    0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5034   -1.0783   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.6760    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -0.1351   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -0.8001    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -1.0171   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -2.0990   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -1.6721   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -1.4465    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    2.5044    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.4521    1.3075 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  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
424

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
12
10
13
7
8
5
6
3
11
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000001A800000004

> <PUBCHEM_MMFF94_ENERGY>
8.5912

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.715

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17115725436883603371
21040471 1 18267868276493136609
21922407 69 17095812112999401610
23235685 24 18340778022144545156
23552423 10 18259988154220004610
23552449 1 18341609360298549315
24536 1 18341057302514053046
29004967 10 17418092160765921035
5084963 1 18122342380649668383

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.79
1.49
0.97
0.81
0.11
-0.04
-0.21
0.32
-0.82
-0.1
0.27
-0.18
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.026

> <PUBCHEM_SHAPE_VOLUME>
95.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$