NMPC 1262-Methyl-2-O-benzyl-D-arabinofuranoside (22215008)
  -OEChem-12162305283D

 36 37  0     1  0  0  0  0  0999 V2000
    2.4544   -0.3632   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.1815    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.2796    2.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699    1.9066   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -3.1409   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    0.7010    0.7643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9883   -0.3620    1.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.1859    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8674    0.9007   -0.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7380   -2.4548    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    1.2193    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    0.6069    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.0956   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    0.2985   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    0.3453    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168   -0.2711   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -0.2244    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648   -0.5326   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    1.6200    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.9612    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.4382    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.1706   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -2.2284   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -3.1145    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.4177    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.8495   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.8653    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -3.9467   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.2033   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    2.3552   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    2.9246   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.4953   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    0.5788    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.5118   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -0.4287    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408   -0.9765   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22215008

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
41
4
6
42
40
34
22
11
29
25
31
33
13
38
32
16
18
30
37
2
19
17
21
24
15
12
26
36
3
7
20
43
8
14
27
28
9
23
10
35
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 0.42
12 -0.14
13 0.28
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.56
25 0.4
28 0.4
3 -0.68
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.56
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
5 1 6 7 8 9 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0152F96000000001

> <PUBCHEM_MMFF94_ENERGY>
51.2565

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.719

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 15357962453331392031
12553582 1 18201438116727649217
12616999 72 18409451422481741877
12932764 1 17632294553945437497
13533116 47 18201722834779208379
14289901 80 18413109446607942401
14863182 85 18273208690949300566
15239191 94 18059857225528263735
15375462 189 17847061060666001859
15502722 9 18334305257542695372
18186145 218 17095245783165454129
19422 9 18272377430072442217
20279233 1 16588023532857696721
20281475 54 18343301470687752971
20645477 70 18260266347941466671
21054139 6 18128528460753726142
212847 35 10951780689588972883
21524375 3 17679597885167219524
2255824 54 18129656533993440433
23419403 2 14709414432960785616
23557571 272 16226054392261780013
23559900 14 18337948970357746075
3060560 45 18336834194711872548
312423 11 18270130019504486273
5262128 65 18114750308710462525
58051976 378 18187366549133882304
633830 44 18114185190489439033
81539 233 17676776482331935780
9999458 23 15864351398289909952

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
9.02
2.14
1.6
9.08
1.08
0.15
-0.22
-1.21
-3.41
-1.08
-0.45
-0.01
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.781

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
