NMPC 178-2,4-Dimethylaniline, N, N-di(trifluoroacetyl)- (85902818)
  -OEChem-10102317083D

 30 30  0     0  0  0  0  0  0999 V2000
   -3.2399    1.4642    0.7326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997    0.5891   -1.1499 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.7054   -0.7394 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -1.4638   -0.7333 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.7052    0.7394 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.5887    1.1493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.9079    1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.9083   -1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.0002    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -1.1972    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.1971   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    1.1971   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -1.1970    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.1487    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.1491   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -2.4771    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    2.4769   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.4679   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -1.4678    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    2.1380   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.1378    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.0002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -2.6919    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.3115   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -2.4303   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    2.6936   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.3105    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    2.4290    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85902818

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.12
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.57
18 0.14
19 0.14
2 -0.34
20 1.08
21 1.08
22 0.15
23 0.15
24 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.57
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 8 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
051EC5E200000001

> <PUBCHEM_MMFF94_ENERGY>
71.1813

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18057871477157767815
10608611 8 18408884040496831748
10616163 171 18411985797200821734
10756046 5 18409729543537328900
10759866 29 18409175437106335788
10967382 1 18123189000666849542
11578080 2 17416665016274447217
12403814 3 18260834804217431193
12553582 1 17909822472669743326
12788726 201 17560534892935622873
13140716 1 18341052926111170746
13224815 77 18409448128669126232
13296908 3 18410011031377998098
13583140 156 17605280575268484049
14223421 5 18336550516279535122
14289901 80 18336264638998126674
14787075 74 17539130962249747962
15375462 189 18199476634763983882
15375462 6 18337109085318750932
15420108 30 15178401938985052616
15442244 35 18337951169723847490
15490181 8 17913784816180773760
16945 1 18334012791639120519
17492 89 18409728461201172466
18186145 218 18341898446411125652
200 152 18271517675887170078
20510252 161 18341053011720437682
21267235 1 18411709802586569422
21501502 16 18411982464020941070
21524375 3 18125152745693268973
221490 88 18335991930350672202
2334 1 18413107294660268550
23366157 5 18040435495522471918
23463225 33 18411982429972588518
23558518 356 18187090563167697522
23559900 14 18342166723238075010
2748010 2 18343584036206420212
312423 11 18410300215636583814
335352 9 18122343480541072086
350125 39 18410298012497403528
352729 6 18129666283626724102
5104073 3 18411417315466264802
58051976 100 18410016520282704230
69090 78 18337107861216310673
7097593 13 18189893115750351698
74978 22 18336546010943146666
7832392 63 18337107861538057428
90525 40 18202001014883026486
9709674 26 18411139125976582606

> <PUBCHEM_SHAPE_MULTIPOLES>
371.81
7.08
2.94
0.93
3.55
0
0
0
0
0.36
0
-0.5
0
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.899

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
