Showing structure for FDB002649 (Dillapiol)

10231
  -OEChem-09042103063D

30 31  0     0  0  0  0  0  0999 V2000
   -2.9090    0.0040   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    2.2920   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -1.6252    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.2146   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    0.7141    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.1132   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    1.4197    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.6209    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.9316   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    1.7535    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.0426    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.3880   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    1.2842   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -2.4365   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -2.7224    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.5399   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    2.7894    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    1.9467    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.2572    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    1.5081    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    1.6546   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    2.1286   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -2.7397   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.8966   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -3.3412   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.3132    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -3.8085    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999   -2.5061    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    0.7730   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -0.3096   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
11
5
13
6
8
4
9
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 0.56
13 -0.29
14 0.28
15 0.28
16 -0.3
17 0.15
2 -0.36
22 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.14
6 0.08
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 6 7 12 rings
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
000027F700000001

> <PUBCHEM_MMFF94_ENERGY>
57.1144

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337099125622310186
10967382 1 18339638936719622425
11206711 2 18194675088828284734
11680986 33 18339645538311495594
12138202 97 18260820518876233503
13140716 1 18122900099607606921
13380535 21 18411426102383997058
13380535 76 18411691067664670850
13380536 305 18050007692512286043
13538477 17 18115292479923348880
16945 1 18339069488570515545
193761 8 18411133628049048667
20510252 161 18125443261423196176
20588541 1 18411979187019065993
20645476 183 18186800279218337372
20871998 184 18196652015214654823
21501502 16 18410566267148325074
22802520 49 18272657895589458736
2334 1 17689989459365006585
23419403 2 16982425998761532175
23493267 7 18186238441761536536
23526113 38 17775288283464127648
23552423 10 18051123692804451945
23559900 14 18054508007329224902
25 1 18341048510605520580
2748010 2 18265608797636823589
7364860 26 18127967516966607022
9999458 23 17904208023048789765

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.47
2.9
0.81
3.34
1.6
-0.03
-1.76
1.2
-1.29
0
0.23
0.05
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.574

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI