NMPC 545-Acetanilide, 2-chloro-4'-nitro- (140220)
  -OEChem-12012303423D

 21 21  0     0  0  0  0  0  0999 V2000
   -5.2323   -0.1206   -1.0309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -1.4314    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    0.7435   -0.1791 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0316   -1.4189   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    0.7292    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -0.2333   -0.1136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5197    0.4896    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    1.5597    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.8200    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.0106   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.3202   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -1.0595    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.2080    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.4388    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.5854    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.6993    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    2.1782   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.0924    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.7121    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478    1.5299    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    0.1245    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
140220

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.13
11 -0.15
12 -0.15
13 0.57
14 0.35
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
3 -0.52
4 -0.52
5 -0.55
6 0.91
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000223BC00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9355

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343588434205438922
11062470 55 16805324392210113409
11132069 177 18409728478026788802
11401426 45 18408882957758670424
11471102 20 18409728465068046740
11806522 49 18342175583175318701
12032990 46 18411145714403231818
124424 183 18333452045294079019
12500047 106 17022901281085719211
13690532 89 18413107242793730319
13760787 5 18335149677977529692
13862211 1 18411696548190984342
14251717 144 18412544305741152191
14325111 11 18410578421889779672
14911166 2 18335699447135106151
14993402 34 18343867727138342254
17834072 33 17989201581750962637
18186145 218 17676482882672818553
200 152 18060134349898067949
20201158 50 18409451375548474403
20279233 1 18408047312163782051
20645477 70 18411136905072263278
21119208 17 18334575746188183007
21267235 1 18339654359889374427
221490 88 18120097436047152619
22485316 2 18409166623237293290
23402539 116 17988921146536346965
23402655 69 18339916027299777533
23559900 14 18335423482865225922
2871803 45 18261672584331658390
4047638 21 8142079871350399046
4072396 5 18189035565162318746
8809292 202 18187935014152645459

> <PUBCHEM_SHAPE_MULTIPOLES>
262.41
9.25
1.39
0.71
4.55
0.02
0.08
-1.04
1.76
-0.64
-0.04
0.55
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.99

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
