NMPC 183-2,4-Mesitylene diamine (76547)
  -OEChem-10102317093D

 25 25  0     0  0  0  0  0  0999 V2000
    2.4342    1.1524   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    1.1515    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.1447   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.4474   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.4468   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.9475   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.9481   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.6453   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.6423    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.7213    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.7229    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.0619    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    3.0205   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    3.0641    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -1.4943    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.8023   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.4904   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -1.4964    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -1.4920   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.8038   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1466   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.6471    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    2.1457   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.6458    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76547

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.14
11 0.14
12 0.15
2 -0.9
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.14
4 0.1
5 0.1
6 -0.14
7 -0.14
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00012B0300000001

> <PUBCHEM_MMFF94_ENERGY>
55.7558

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265052620730667141
12423570 1 12389864979823570850
12524768 44 18341618057602127023
16945 1 18410575084663189348
18185500 45 18410856594004867679
193761 8 18410856559639900004
20871998 184 18129095636923610326
21040471 1 18410573967977019108
21501502 16 18410856563940226503
2334 1 18410575119023057634
23552423 10 18261115175086671446
241688 4 18410012104644964843
2748010 2 18411698789852325854
66348 1 18411700971685045668

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.19
2.61
0.6
0
0.84
0
-1.06
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.418

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
