NMPC 1470-Scandoside methyl ester (442433)
  -OEChem-12202311413D

 52 54  0     1  0  0  0  0  0999 V2000
    0.8784    0.4519    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.8205    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -0.6427   -0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -1.9966   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    2.6438    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.8195    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    0.2497   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.4916    3.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    0.6892   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -2.4360   -2.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    2.2388   -1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.4261    1.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7928   -0.3090    0.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3495    0.4616    0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8678   -1.4675   -0.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1083   -1.8990    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.4605   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    1.0396   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.6269    0.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1015    1.3292    0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3942    1.4220    0.1549 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7585    0.0717   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5558   -0.5356   -1.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0485   -2.5916    1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    1.9758   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.9355   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.4102   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374    0.9411   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.1568    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -0.4668    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    0.0467   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -1.1864   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -3.4995   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    1.2589   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.8105    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    2.1992   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.6042    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.0872   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -3.6547    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -2.1556    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    2.9891   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -2.3269    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -1.9282   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -2.6228   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.5520    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    1.8570    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    0.8432   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -2.9531    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -2.4336   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064    0.6900   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2735    0.3037    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922    1.9873   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 42  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 24  1  0  0  0  0
  8 48  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 26  1  0  0  0  0
 10 49  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 33  1  0  0  0  0
 18 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442433

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
33
40
37
46
62
24
28
43
23
61
59
31
54
41
44
30
4
47
63
55
60
56
25
22
27
65
34
17
64
45
6
8
53
50
21
35
18
12
42
5
29
36
38
51
58
9
14
20
13
2
48
49
7
16
11
26
19
15
39
32
57
3
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.56
10 -0.68
11 -0.57
12 0.14
13 0.14
14 0.56
15 0.42
16 -0.28
17 -0.29
18 -0.12
19 0.56
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.28
24 0.42
25 -0.07
26 0.28
27 0.71
28 0.28
3 -0.56
33 0.15
4 -0.68
41 0.15
42 0.4
45 0.4
46 0.4
47 0.4
48 0.4
49 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
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
5 12 13 15 16 17 rings
6 2 12 13 14 18 25 rings
6 3 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0006C04100000001

> <PUBCHEM_MMFF94_ENERGY>
69.7662

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18042699454695307699
10366900 7 18340498875741599030
107951 10 18041003942333185579
10906281 52 18263936599296532384
11578080 2 16198155487224045187
12236239 1 16298385768552479256
13402501 40 18341896307491044996
13533116 47 17418093187453047725
13544592 145 18412829057762027036
13617811 41 17967817128879797133
13911987 19 17702954785265041936
14251757 17 18272092651785936715
14790565 3 18053386492536193913
15183329 4 17988646259675218121
17980427 23 17970621007995013044
18608769 82 18188501275752828755
200 152 16630528435830827736
20645477 56 18410009966226238737
20645477 70 17632585942007081548
221357 26 18201720604773569652
22393880 68 18343867744888352686
23557571 272 18338514269399932576
23559900 14 18273210928516492176
3472631 163 17676777556168803188
3759504 43 17675927607815406099
495365 180 17703214213746854312
5283173 99 18410853261163350916
59682541 52 17703218517235656181
59755656 215 18413107255652180719
59755656 520 17312820489453823011
6669772 16 18412257311726561735
9709674 26 18341336690379517198

> <PUBCHEM_SHAPE_MULTIPOLES>
511.66
12.27
3.02
1.71
0.67
1.02
0.28
-5.73
-4.83
0.39
0.45
-1.22
1.18
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.337

> <PUBCHEM_SHAPE_VOLUME>
283.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
