617
  -OEChem-04262416183D

 14 13  0     1  0  0  0  0  0999 V2000
    1.9164    1.0306   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    1.4730    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.0439   -0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -1.9614    0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.5719    0.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5043   -0.3229   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.3087   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.3707    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -0.9735   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.4858   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.1614   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -2.1182    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.1706    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    2.0607    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
617

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
11 0.36
12 0.36
13 0.4
14 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.33
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000026900000002

> <PUBCHEM_MMFF94_ENERGY>
4.149

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18261115153558827558
18185500 45 17836357155712849555
20096714 4 18195819461474012680
21040471 1 18335140903522744364
23552449 1 17979076307930056396
24536 1 18340778112665698116
29004967 10 11815602104003645950
5943 1 17550084984137546667

> <PUBCHEM_SHAPE_MULTIPOLES>
121.47
1.98
1.53
0.79
0.38
0.42
0.04
-0.63
0.42
0.06
-0.29
-0.18
-0.03
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
224.017

> <PUBCHEM_SHAPE_VOLUME>
76.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$