NMPC 186-2,5-cyclohexadien-1-one, 4-[[4-(dimethylamino)-2-(trifluoromethyl)phenyl]imino]-2,5-dimethyl (225415)
  -OEChem-10102317103D

 37 38  0     0  0  0  0  0  0999 V2000
   -4.6824    1.8580   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.5608   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -1.6825    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.8347    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.2898    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.0058    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    1.5256   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.1218    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.6269   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.3855    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.2294    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -0.3411   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.0690   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.7883    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.8999   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.7631    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    3.0008   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    1.4780    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    0.2228   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.0254   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -0.6938    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.0092    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.1687   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -0.9622    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.1564   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -2.9873    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -3.1884    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -3.2715   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    3.5028    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    3.4191   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    3.2426   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.9318    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    2.1839    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    2.0777    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -0.8484   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    0.4578   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.7905   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
225415

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 0.14
17 0.14
18 0.37
19 0.37
2 -0.84
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.63
4 0.42
5 -0.12
6 0.1
7 -0.12
8 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 3 acceptor
6 4 5 7 9 10 13 rings
6 6 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003708700000001

> <PUBCHEM_MMFF94_ENERGY>
69.2279

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18339909473232340882
10366900 7 17988633078399591729
10411042 1 17977668937732737539
10498660 4 18411134701901609893
10646746 165 18411138030849099172
10759866 29 18261391088175582266
11132069 177 18334861597573148645
11595378 159 17968362499120300488
11640471 11 17749395806304328077
12107183 9 17684637741504784922
12173636 292 18265613174519728557
12236239 1 17603584144648640875
12390115 104 18128549171719465313
12403259 415 18060423560105565104
12596602 18 16877948273628890008
12670546 56 18334001805577300114
12788726 201 16883317335200361962
13214271 11 18343017826483747127
13965767 371 17391354009405821309
14739800 52 18264752407513758080
14790565 3 17981611468697405713
15183329 4 18338528431025426606
15209294 21 18113615681625110254
15961568 22 18192992849630558476
19862831 5 13901899007812173919
200 152 15574988520223179787
20510252 161 18341615863512090433
20645477 56 18411424973218944335
20645477 70 16917078715550773902
21033648 29 17917139598514921464
2297311 6 18339655532431290158
23114952 82 17701829782098554838
23227448 37 18270113638204028108
23402539 116 18410007779845272678
23557571 272 18342185495833432391
23559900 14 18270966739516691806
3268164 11 18340198678411666823
3472631 163 18408041788767540909
350125 39 17832710076192207651
3545911 37 18410297986400552326
4028521 119 18343301444306246789
4340502 62 16371299814383698657
441001 317 18411417327786845296
474 4 17313393339612406988
5104073 3 18335984185780911211
5281201 14 17988933288350721228
7097593 13 17681813138486998746
7808743 9 18409167675488950264
9925002 15 17338710895895573263
9981440 41 18261110764187245531

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.33
2.41
1.05
7.55
0.71
0.03
3.3
-0.45
-3.29
0.06
1.24
-0.09
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.227

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
