NMPC 1138-Imidazole,2-amino-5-[(2-carboxy)vinyl]- (5364104)
  -OEChem-12162301433D

 18 18  0     0  0  0  0  0  0999 V2000
    4.0268    0.8865   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -1.3147    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -0.8682   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    1.1206    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.8840   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    0.0517    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -0.1796   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    1.2715    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.3854    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.4335    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -0.1319   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -1.8752   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    2.2548    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -1.4607    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    1.5139   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -0.4222   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -1.8991   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.5640   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364104

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.14
11 0.71
12 0.27
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
18 0.5
2 -0.57
3 0.03
4 -0.57
5 -0.88
6 -0.2
7 0.27
8 0.08
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
3 1 2 11 anion
4 3 4 5 7 cation
5 3 4 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0051D98800000001

> <PUBCHEM_MMFF94_ENERGY>
13.2689

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293626866250452
12032990 46 18409453604636474971
12932764 1 17275091834783989164
14144814 61 18409729539020769928
14325111 11 18410575063452019016
177051 138 18411700971959547198
190213 19 17603587430372144014
20279233 1 14851605483834778360
20645477 70 18339921515756584206
20871998 184 18201442536001272207
22485316 2 18342172284714392399
23402539 116 18342166778814115687
3248919 1 17417814989588956068

> <PUBCHEM_SHAPE_MULTIPOLES>
199.69
7.06
1.18
0.57
2.46
0.08
0
-0.86
-0.08
-0.1
0
0
0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.074

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
