NMPC 161-2,3-dihydro-6-nitro (85460)
  -OEChem-10102317013D

 20 21  0     0  0  0  0  0  0999 V2000
   -1.7403   -1.5915   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.1867    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.6314    0.0192 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1877   -1.4923   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -0.2787   -0.0194 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.5688   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.7775    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.1471    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.1362   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.9199   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.7717    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    0.0756   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.4191    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.0133    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.9380    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.0138   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    0.4496   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -1.9748   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    2.8206    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    2.2192    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
85460

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.13
13 -0.15
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.52
4 -0.52
5 0.91
6 0.08
7 0.08
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00014DD400000001

> <PUBCHEM_MMFF94_ENERGY>
43.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131353015910005142
10608611 8 18411412925487961136
11132069 177 18410849954159508000
11769659 78 18410569595695095494
12032990 46 18410862052945393031
12932764 1 17418085546764055534
14144814 61 18411138030363815562
14325111 11 18410573963803351628
14911166 2 18409157801843940021
16945 1 18411141329041201481
193761 8 17690561209505606412
200 152 17989198283648609119
20201158 50 18411981360209279191
20871998 184 18273779345704448255
21501502 16 18266464393761022805
23402539 116 18201429269189711981
23402655 69 18196072375862899405
23463225 33 18409449163513592910
23552423 10 18189054368286436637
23559900 14 18340201900375441218
2748010 2 18338512074861515741
3312278 4 18408888451090439866
528886 8 18411694391837326859
7364860 26 18124596637327714768
8809292 202 18187932840946776819

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
5.47
1.7
0.6
1.51
0.14
0
-1.13
-0.13
-0.07
0.05
-0.11
0
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.436

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
