NMPC 1372-O-α-D-glucopyranosyl-(1.fwdarw.3)-β-D-fructofuranosyl-α-D-Glucopyranoside (91455)
  -OEChem-12162307163D

 87 90  0     1  0  0  0  0  0999 V2000
    3.7733    0.9878   -0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    2.0913    1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.6379    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971   -2.6205    1.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -2.9090    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    2.1820   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    5.1781    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.1619   -1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -3.4054    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -2.8210   -2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.5240    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517    1.6533    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    3.1950   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -3.8551    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -5.5992    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -5.3967   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    1.9171    3.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768   -0.5327   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    1.9319   -2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    3.3298   -2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    4.4124    1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    2.2451   -0.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4551    3.0462   -0.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8899    3.9498    0.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4036    0.0765    0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1559    3.1869    1.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5781   -1.4800    0.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2941   -0.8982   -0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3849   -2.5273   -0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4460   -1.8430   -1.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8774    2.9660   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -2.0991    0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5869   -2.1135    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -3.5363    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8032   -3.2338   -0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9133   -4.7358    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7858   -4.2725   -0.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8957    2.6086    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.0978    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743    0.4273    0.6409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9113    0.6948   -0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4327    1.4996   -1.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6572    2.7383   -1.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5814    2.3731   -0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9023    3.6099    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    3.5837   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    4.1891    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    0.5870    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    3.8080    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -0.8590   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061   -1.4880    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -3.1498   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -1.2843   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    3.9305    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    2.4184    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.5642   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.3224    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -2.7150    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -3.9107    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -2.8556   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -5.3170    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -3.8535   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    1.8905    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    3.4009    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -0.3177    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.5843    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    0.0041    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.2547    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.8771   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624    3.4702   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    2.7387   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.7591   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    5.7118    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    0.4241   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.8664    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -3.4164   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    3.6697   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -4.0385    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -5.8641    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -5.0712   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    4.1956   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    3.3209    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    1.5542    3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -0.3160   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303    2.4716   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    2.6991   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    5.1895    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 23  1  0  0  0  0
  6 71  1  0  0  0  0
  7 24  1  0  0  0  0
  7 73  1  0  0  0  0
  8 28  1  0  0  0  0
  8 74  1  0  0  0  0
  9 29  1  0  0  0  0
  9 75  1  0  0  0  0
 10 30  1  0  0  0  0
 10 76  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 40  1  0  0  0  0
 12 44  1  0  0  0  0
 13 31  1  0  0  0  0
 13 77  1  0  0  0  0
 14 35  1  0  0  0  0
 14 78  1  0  0  0  0
 15 36  1  0  0  0  0
 15 79  1  0  0  0  0
 16 37  1  0  0  0  0
 16 80  1  0  0  0  0
 17 38  1  0  0  0  0
 17 83  1  0  0  0  0
 18 41  1  0  0  0  0
 18 84  1  0  0  0  0
 19 42  1  0  0  0  0
 19 85  1  0  0  0  0
 20 43  1  0  0  0  0
 20 86  1  0  0  0  0
 21 45  1  0  0  0  0
 21 87  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 38  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 35  1  0  0  0  0
 32 39  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 36  1  0  0  0  0
 34 59  1  0  0  0  0
 35 37  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 40 41  1  0  0  0  0
 40 67  1  0  0  0  0
 41 42  1  0  0  0  0
 41 68  1  0  0  0  0
 42 43  1  0  0  0  0
 42 69  1  0  0  0  0
 43 44  1  0  0  0  0
 43 70  1  0  0  0  0
 44 45  1  0  0  0  0
 44 72  1  0  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91455

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
51
17
34
37
39
16
28
46
44
30
23
26
57
14
25
10
50
38
49
2
13
29
43
45
42
22
54
56
52
19
11
47
55
33
7
24
41
53
31
15
20
48
35
36
40
6
18
3
32
27
8
4
9
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.56
10 -0.68
11 -0.56
12 -0.56
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.68
19 -0.68
2 -0.56
20 -0.68
21 -0.68
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.28
34 0.56
35 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.56
40 0.56
41 0.28
42 0.28
43 0.28
44 0.28
45 0.28
5 -0.56
6 -0.68
7 -0.68
71 0.4
73 0.4
74 0.4
75 0.4
76 0.4
77 0.4
78 0.4
79 0.4
8 -0.68
80 0.4
83 0.4
84 0.4
85 0.4
86 0.4
87 0.4
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
39
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 19 donor
1 2 acceptor
1 20 acceptor
1 20 donor
1 21 acceptor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
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 2 22 23 24 26 rings
6 12 40 41 42 43 44 rings
6 3 25 27 28 29 30 rings
6 4 32 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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>
0001653F00000001

> <PUBCHEM_MMFF94_ENERGY>
143.3943

> <PUBCHEM_FEATURE_SELFOVERLAP>
198.257

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18337378375531375978
10675989 125 18049168761468591042
10842077 115 18194373775809740177
10864689 126 18263927631668140662
11093857 51 18194379123054014715
11285246 1 18128545859845999061
12128747 34 18412266176506984020
12355185 1 18131056135534424549
14040221 178 16483833853542442547
14068700 686 17620752125410566873
15001296 14 18188485904011972689
15082195 135 18048577250361582485
15276724 80 18126008410875464391
15320291 9 18120934176906583261
15320467 1 18410578387498418833
15351339 4 18266457611770240720
15406563 228 18334021592465791780
15538507 32 18411134780139592223
15968369 26 17913184723282274769
15975801 100 17241036605519073964
16067690 210 17322093972343315920
20764821 26 18193562164028641217
20775438 99 17986084461669477694
21133410 127 17828200222803318181
3388396 114 17619344754911691430
508180 173 18338801113138790434
508706 21 18118968228725432762
6371009 1 18266159670242422811
66674814 147 18196375823174657112

> <PUBCHEM_SHAPE_MULTIPOLES>
802.82
14.14
8.61
1.87
5.7
4.41
0.26
-6.84
-7.51
1.13
0.22
0.15
-0.97
2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.225

> <PUBCHEM_SHAPE_VOLUME>
449.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
