NMPC 1462-Salicin (439503)
  -OEChem-12162310563D

 38 39  0     1  0  0  0  0  0999 V2000
    0.6148    0.5897   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -1.3637   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.5205   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    1.2052    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -2.8744    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.2701    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    0.8001   -2.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.9069    0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0382    0.5832   -0.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7228   -1.5697   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7778    1.2566    0.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5333   -0.7644    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6865    2.7179   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.7735    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -0.2704   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.6826    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.3280   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.3613   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -0.0843    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    0.4210    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -1.0652    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    0.7081   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -1.6997   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    1.2235    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.8001    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    2.8138   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    3.3024    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -1.0689   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.1059    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -2.7805    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    2.7388    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.0876    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    0.7275   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.2473   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.4261   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.0158    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.8864    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    0.9197   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439503

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
14
45
37
63
43
82
57
67
83
56
72
59
61
32
55
18
60
53
69
79
52
58
78
38
81
84
48
2
24
27
75
6
74
50
15
49
64
28
23
73
65
80
77
11
47
51
22
5
35
30
44
31
41
8
39
71
36
20
9
4
21
66
33
25
54
13
16
42
17
40
70
7
46
19
29
3
26
68
10
76
62
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.14
16 -0.15
17 -0.15
18 0.42
19 -0.15
2 -0.36
20 -0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
36 0.15
37 0.15
38 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006B4CF00000001

> <PUBCHEM_MMFF94_ENERGY>
62.975

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.112

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749107790256293875
104564 63 18125447410345740584
11471102 20 18410576184338347554
11640471 11 17632585980282017921
12236239 1 17632297861296900787
12553582 1 18268427945656604814
12596599 1 17989492939057168159
12670545 47 17749390407746890211
13764800 53 16588574332427473295
15653759 3 17240483619551727019
16945 1 18410008844923178914
1813 80 17699583445905887022
18186145 218 18409731772583553534
18219364 16 18261385706439050689
19049666 15 17460303365839616819
19930381 70 17906448080606614441
20645476 183 17775282790148091767
21041028 32 18194403294781777216
21486144 27 18334575776121260771
21639500 275 18339911735814811908
23175994 123 18335994055663001927
23402539 116 18131067160863087976
23526113 38 17896589596857803467
23557571 272 16950572030007824375
23559900 14 16660925448346030546
23598291 2 17918270935417817879
238 59 17903033993273886812
25 1 18335700567910749210
3286 77 18334867155519363899
350125 39 17977674438973225682
3524813 1 17894909603214452239
474 4 18341894150990032304
6049 1 17748825232631001781
633830 44 18201445834709949348
6438718 38 17626943080276112025
6992083 37 17775568615467503293
74978 22 18270683185269219043
77492 1 17632574942147677003
81228 2 16097657504325929419

> <PUBCHEM_SHAPE_MULTIPOLES>
370.51
7.37
2.41
1.62
0.05
1.12
0.79
0.01
-0.97
-2.6
-0.29
2.17
0.06
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.644

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
