NMPC 975-D-Mannitol (6251)
  -OEChem-12012313163D

 26 25  0     1  0  0  0  0  0999 V2000
    0.5166    1.3302   -1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.3358   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.0186    1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    1.0310    1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.1186   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    0.1020   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.4748    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6047   -0.4724    0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9649   -0.2560   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9614    0.2601   -0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1762    0.6728   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -0.6693   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    1.1123    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -1.1051    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -0.9551   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.9595   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.3426    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.2728   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -1.3300    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -1.2845   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.7909   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.8010   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.7939    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.4178    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -0.6503    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.6793   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6251

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
9
18
6
8
12
15
17
3
4
7
5
16
11
13
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000186B00000002

> <PUBCHEM_MMFF94_ENERGY>
27.6641

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335423460667702855
11062470 55 15574712499601305235
12932764 1 18339062861419945556
14325111 11 17989211412545896697
14993402 34 18410573998036359774
15775835 57 18411982464020967169
190213 19 18410294722436319330
20201158 50 16225765207528629336
20279233 1 15719114643011042913
20281407 28 15068623790168821256
20645477 70 17604416402110737403
22485316 2 17095237033852731682
23235685 24 17917709106260904599
23402539 116 17060333020434345565
29004967 10 17167865257530475024
5084963 1 18407760352455766633
57812782 119 15770057228628787236

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.63
1.1
0.94
0.03
0
-0.04
-0.01
-0.53
0
0.09
0
0
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.123

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
