NMPC 217-2-amino-4-(2-methylpropenyl)pyrimidin-5-carboxylic acid (536162)
  -OEChem-10132317063D

 25 25  0     0  0  0  0  0  0999 V2000
    0.3852   -3.0349    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -1.9902   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    1.3420   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.3355    0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    1.9126   -0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.3692   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.2352    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.8239   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.9552   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.6940   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    1.2714    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.2539    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    0.9242   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -2.0029   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8426   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.0653    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    1.6468   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    2.7307   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.2912    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.6192    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.9436    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -2.2650    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    1.6481    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    2.8731   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -3.7192    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  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
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536162

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.14
11 0.14
12 0.16
13 0.72
14 0.63
15 0.15
2 -0.57
22 0.15
23 0.4
24 0.4
25 0.5
3 -0.62
4 -0.62
5 -0.9
6 0.34
7 -0.28
8 -0.18
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 1 2 14 anion
3 7 10 11 hydrophobe
4 3 4 5 13 cation
6 3 4 6 9 12 13 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>
4

> <PUBCHEM_CONFORMER_ID>
00082E6200000002

> <PUBCHEM_MMFF94_ENERGY>
44.4107

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
13132413 78 17333657076640206352
13380535 21 18340218409702381717
13380535 76 18410008849112475807
13538477 17 17682105922497162088
14648413 74 18192717747930666353
14817 1 12058042919248417968
15076042 46 18046904063487411256
15490181 8 18263931097179201567
15852999 172 17970319629928154231
16945 1 18120371222620680255
193761 8 18409732829076917167
20510252 161 18126290971845190345
20511035 2 18265063444290936935
20871998 184 17764600102270136638
21501502 16 18411695457237252943
21524375 3 18342170098359605028
22344851 341 18410016494143973083
2334 1 18410014363839947391
23402539 116 17982164827492359303
23526113 38 17630347417932143732
2748010 2 18335713723495829815
305870 269 18408601448443274912
43471831 8 18334852865767862570
53812653 166 18265617580560003422
5706482 22 18267570467929885722
68419 9 17271685538933834901
7364860 26 18199187291338575975
81228 2 17691671707744134754

> <PUBCHEM_SHAPE_MULTIPOLES>
261.43
4.37
2.74
0.95
1.01
1.87
-0.28
-3.26
-0.18
-0.48
-0.14
0.58
-0.07
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.938

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
