NMPC 566-Allantoin (204)
  -OEChem-12012304013D

 17 17  0     1  0  0  0  0  0999 V2000
    0.0265   -2.0993   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.9195   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.4036    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    1.0662    0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.6471   -0.2505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.8619   -0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.8679   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2034    0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6093   -1.0745   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.4261   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.3091    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.0411    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.0303    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.2189   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -1.5576   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.4540   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.7077   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
204

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.69
11 0.69
13 0.37
14 0.37
15 0.37
16 0.37
17 0.37
2 -0.57
3 -0.57
4 -0.73
5 -0.73
6 -0.49
7 -0.8
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
5 4 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15

> <PUBCHEM_CONFORMER_ID>
000000CC00000001

> <PUBCHEM_MMFF94_ENERGY>
18.9298

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.747

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18202001066185036042
12932764 1 18339081596141247824
14325111 11 18409448089618781561
14993402 34 18334013916794166276
15310529 11 17458340866300926840
15775835 57 18187087269107194460
16945 1 17917713500091517681
20645476 183 18187375375608479238
20653085 51 18261122901585117876
21040471 1 18413668019462129379
23235685 24 18411979148301043733
23552423 10 17974285731272506492
2748010 2 18055340594885675761
369184 2 17632573876842579562
528862 383 18116985594443746059

> <PUBCHEM_SHAPE_MULTIPOLES>
188.84
4.72
1.39
0.76
1.06
0.67
-0.03
-1.65
0.54
-0.31
0.12
0.37
-0.04
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.604

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
