NMPC 918-Cyclohexan-1,4,5-triol-3-one-1-carboxylic acid (630)
  -OEChem-12012313003D

 23 23  0     1  0  0  0  0  0999 V2000
    0.9699   -0.3920   -1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.7696   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.1172    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.9046   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.4732    1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.0907   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -0.0410   -0.1768 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.1880    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.3110    0.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2509    1.2912    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.0116    0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2511    1.1271   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.1018    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.0440    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.1375    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -2.0805    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    2.0173   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.7253    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    0.2811    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.2788   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -1.8090   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    0.7081    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.5707    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
630

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
6
29
11
8
20
22
24
3
26
9
21
28
2
12
7
10
13
16
27
5
4
19
25
14
15
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.06
11 0.34
12 0.45
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.57
5 -0.65
6 -0.57
7 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000027600000001

> <PUBCHEM_MMFF94_ENERGY>
17.8289

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.912

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18341329994340659574
12423570 1 11714890730250426178
12716758 59 18339642244002650450
12932764 1 18342173367183288186
13024252 1 17313105271576112243
13839132 238 18267591199710890164
14817 1 10011349431992485815
14993402 34 17168154433415202574
15310529 11 14924216162006751730
15775835 57 18336835190795800513
16945 1 18335412491284279611
20511035 2 17827921715637458267
20645464 45 18130496492368126480
20871998 184 18340497754259399015
21040471 1 18190460463201189920
23235685 24 17846782879681209425
23402539 116 18130781235756991861
23419403 2 16762480994105709781
23559900 14 18270120094726667094
2748010 2 18120096082958082135
369184 2 18413383246061168906
5084963 1 18343026605196336000
54338 74 18119234306143991379

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.99
1.56
1.08
1.23
0.11
-0.07
0.25
0.37
-0.95
-0.21
0.34
-0.1
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.126

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
