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Showing structure for CHEM027242: 5-Prenyloxy-7-methoxycoumarin
15108314 -OEChem-09042105023D 35 36 0 0 0 0 0 0 0999 V2000 1.3814 -0.6578 1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 1.5512 -0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 -3.2232 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 3.8383 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 0.4854 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -0.6880 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 0.3898 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 -1.9315 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -2.0082 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 -0.8426 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 1.8032 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 -1.2848 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -0.6096 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 2.8985 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -0.0168 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 2.8231 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 0.6095 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 0.0935 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 -3.2298 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -2.8497 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -0.8296 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 1.8929 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -2.3301 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 -1.2848 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.6209 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 3.8857 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 0.1333 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 1.6778 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 0.5113 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -0.4154 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -0.3386 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 1.1468 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -4.2775 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -2.7780 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -2.7678 0.0351 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 16 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15108314 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 4 43 34 36 49 58 72 78 69 68 29 2 35 25 41 60 81 59 28 11 79 65 80 9 70 39 38 18 37 76 73 7 63 40 64 56 53 24 16 12 8 51 47 62 5 30 45 50 3 77 15 17 61 13 33 22 21 82 31 55 32 42 46 10 6 54 44 20 23 26 27 14 74 48 75 19 66 71 57 67 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.15 11 -0.18 12 0.42 13 -0.29 14 -0.14 15 -0.28 16 0.71 17 0.14 18 0.14 19 0.28 2 -0.23 20 0.15 21 0.15 22 0.15 25 0.15 26 0.15 3 -0.36 4 -0.57 5 0.03 6 0.08 7 0.08 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 3 15 17 18 hydrophobe 6 2 5 7 11 14 16 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00E688DA00000001 > <PUBCHEM_MMFF94_ENERGY> 67.3677 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.475 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18194396929862479107 10498660 4 18411420588315979796 11640471 11 17823145540458724636 12173636 292 18266172825352768916 12553582 1 18265887137219473379 12788726 201 18333723641551272907 12841375 25 18196370540312316875 14142880 1 17967816002917558300 14508225 48 18268698592882943543 14790565 3 18124881157774121505 15842332 3 17896022274907282626 16087824 20 18410571774599074045 16945 1 18267000831039653187 17134986 127 17760367686735170270 17539 30 18341883121804231423 1813 80 18055651739206817127 192875 21 17896040013443487462 20300324 65 18409450319297684418 20871999 31 18410284843895935839 21029758 27 18265619964631310979 21426921 1 18410855469108609986 21524375 3 17828489068027303880 22182313 1 18052511534229308803 22620623 9 18202565076879387158 23227448 37 18411139125987151724 23352939 185 18055924430906316347 23402539 116 18409725201515686350 235170 7 17774455948966725958 23557571 272 18272655666701827210 23558518 356 18260551070014375394 23559900 14 18341606079619574096 23598288 3 18261956236894004258 266924 1 18041827442435755362 2748010 2 18051667113789459387 352729 6 17908132184200806459 394222 165 17610336039633605001 458136 41 17550392839141441633 474 4 17386017122367851952 68521 5 18410572928684799187 7164475 11 18409164407604328954 7364860 26 17691116463294702667 7615 1 17895459346613164434 9981440 41 18334011671238700354 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 8.41 4.05 0.99 13.78 1.94 -0.27 -1.84 -2.51 -6.8 -0.43 0.8 -0.1 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.037 > <PUBCHEM_SHAPE_VOLUME> 207.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027242: 5-Prenyloxy-7-methoxycoumarin
