Showing structure for FDB012577 (Fraxidin)

3083616
  -OEChem-10171921183D

26 27  0     0  0  0  0  0  0999 V2000
   -2.0984    0.9675    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.3226    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -1.3985   -0.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    2.4835    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    0.7798    0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.0267   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    0.3437    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935    1.1458    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.5579    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.8156   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -1.6080   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -1.8028   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -1.2044   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.2451    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    1.8927   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.8826    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.6761   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -2.8703   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -1.7770   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    2.7044    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    2.4732   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    2.5626   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    1.1080   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -2.3103    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -2.6648    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -1.0659    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.08
11 -0.15
12 -0.18
13 -0.14
14 0.71
15 0.28
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.45
3 -0.36
4 -0.53
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 12 13 14 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002F0D6000000001

> <PUBCHEM_MMFF94_ENERGY>
69.4099

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342729724341122863
10130415 120 18410570656594254811
10608611 8 18411134766536953525
10967382 1 18412263938828866167
10980938 120 18340490061830384606
11132069 177 18272363131725627435
11471102 20 18411976958236897117
12251169 10 18339356370868925282
12644460 14 18260276239351435064
13140716 1 18411979152432721450
13380535 21 18337962297498827775
14144814 61 18342176712888900179
14325111 11 18411701014988114013
15196674 1 18411700998040463831
15442244 35 18411418375790429603
15536298 74 18343584057918659382
15775835 57 18339085985692704853
16945 1 18196378017623188142
18186145 218 17967810548309105127
18619055 16 18410291415053155549
20645477 70 18410572873114059599
20711985 365 18266176136809645965
21267235 1 18411991251387404855
21501502 16 18411416254245682759
21501925 9 18340193142278105610
2255824 54 18187085053252417586
2334 1 18340205296861356398
23402539 116 18057870365046022807
23402655 69 18272080605299373261
23463225 33 18410853252694462650
23552423 10 18334857238160406366
23559900 14 18271528607333546326
2748010 2 18413389855936852534
335352 9 18267866077754789543
34934 24 18342171215183178568
5104073 3 18411703197142913067
528886 8 18341610464205416745
53812653 166 18200591535265037976
53812654 25 18059564780782962518
63268167 104 18340773723108843065
7364860 26 18342458153880327806
81228 2 17981057314224212794
8809292 202 18334580126955118067

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
6.2
2.37
0.75
2.12
0.24
0.02
-0.07
-0.1
-1.42
-0.06
-0.39
-0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.465

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI