NMPC 1458-saccharose (5988)
  -OEChem-12162310553D

 45 46  0     1  0  0  0  0  0999 V2000
   -1.4680    0.4385   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -0.8919    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    0.4834   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -2.0054    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    0.6319    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.2156    2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.7286    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    1.8347    1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.8480   -2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    3.2450   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.2057   -2.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.8632   -0.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9301   -1.0229    0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2290    0.3737    0.6887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5505    1.2243   -0.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7534   -0.7453    0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6462   -0.7853    1.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1147   -0.5553    1.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2915    0.6577    0.3521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2579    0.7203   -0.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0903   -1.9271   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    2.5323    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.1903   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -1.2732   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    0.5301    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.4361   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -1.5992   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.7530    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.4029    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.6750   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    1.7505   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.9324   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -1.7686   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    2.3605    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    3.1543    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -0.1132   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -1.2446   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.9485    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    1.5664    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    0.0666    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -1.5769    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    2.6011    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -2.5508   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    2.6806   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    1.1234   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5988

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.56
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 1 12 13 14 15 rings
6 3 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0000176400000001

> <PUBCHEM_MMFF94_ENERGY>
77.6043

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408044026397964117
10922523 26 18270957947412558034
12173636 292 18187639206870113283
13224815 77 17458622358473311570
13538477 17 18113339708453955071
14787075 74 16953691508025939297
16752209 62 18263631888762839941
16945 1 18335425621479279865
18186145 218 17274547520514330359
18981168 100 18268423530044661341
21069387 34 14261360128088530127
21486144 27 17060339638598854669
21524375 3 18051681158311593581
23557571 272 18058448883949780938
23598288 3 18263344932996233811
3286 77 13046208503433749912
3797600 57 17024331783845889456
45790113 50 17748831773987668583
474 4 16660656180029715844
5161694 15 17275108284303089140
5845 1 17700395143258406769
7097593 13 17606669223978608523
81228 2 17772737510739799175

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
6.87
2.31
2.04
0.35
1.13
-0.51
0.41
0.45
-1.56
-0.45
1.48
-0.52
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.863

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
