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Showing structure for CHEM026854: Isoeugenol benzyl ether
1550886 -OEChem-09042104153D 37 38 0 0 0 0 0 0 0999 V2000 -0.8679 0.1048 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 2.2000 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -0.1441 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -1.0256 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 0.9074 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -0.5500 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -0.6802 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.6393 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -1.4635 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -1.7315 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -0.3000 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -0.3630 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -0.9602 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 0.1425 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 0.0796 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 0.3323 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 -0.5875 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 3.2157 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 0.1840 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -1.6192 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -1.6632 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 1.4212 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -2.3320 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 -2.7650 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -0.4417 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -0.5540 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -1.5451 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 0.3401 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4566 0.2282 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8052 0.6772 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -0.8595 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 3.1699 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 3.1977 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 4.1794 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 1.2225 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -0.2518 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 0.1721 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 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 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1550886 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 60 121 117 113 68 19 81 17 112 154 152 26 111 134 143 61 136 118 13 150 8 99 110 90 128 116 10 98 142 93 135 105 65 45 95 130 120 74 28 84 25 138 153 124 123 100 155 94 83 2 54 72 5 104 21 1 58 86 43 6 109 127 24 108 69 62 38 144 75 50 82 44 145 7 49 91 92 22 57 56 39 40 48 115 20 9 114 148 151 15 141 119 23 63 126 4 97 149 42 34 122 87 139 67 12 146 52 133 3 70 85 32 137 55 96 18 27 101 131 33 11 31 14 147 46 140 125 107 51 71 132 29 16 41 77 64 35 106 76 80 30 66 59 79 129 78 53 103 89 88 102 37 47 36 73 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.29 18 0.28 19 0.14 2 -0.36 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.08 30 0.15 31 0.15 4 0.42 5 0.08 6 -0.14 7 0.03 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 6 3 5 7 8 9 10 rings 6 6 11 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0017AA260000003C > <PUBCHEM_MMFF94_ENERGY> 69.3152 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17821719542728844731 11287383 113 16370732534443729414 11471102 20 18410287029833413690 11796584 16 15339122329430435878 12166972 35 17846494859559591921 12236239 1 17632573859958200379 12403259 415 17967529112593475657 12616971 3 17846502573621392537 13590594 115 18341616983855827752 13862211 1 18412538782919858578 13899415 154 18410867559520676088 14848160 23 14045740417651131695 15048467 5 17385446531525329470 15099037 51 18411698794142239238 15475509 8 17915484738830775852 15527383 91 18335140886517136877 15788980 27 16702303468476335135 1601671 61 18412545397000455478 1813 80 18059863835530463828 18186145 218 18410568526617400179 18222031 100 18202561766034374210 19377110 9 11097847493534611069 19489759 90 15482670165659751739 200 152 18131062723866517787 20612939 158 18411418453073902349 21033648 29 17749372785744170413 21267235 1 18342745117588008979 21637258 2 16271929264726781366 21641784 216 18042421152997789428 21709351 56 18341043099426723959 22079108 93 12252191796263055342 221357 26 18336254674753543605 22224240 67 8142078737552899166 22289505 5 18262509308438176468 23402539 116 14979952558471541723 23536379 177 15864067646484536986 23558518 356 17683236237641376642 23559900 14 18270673276705619697 23569914 2 15795629794753764068 23569943 247 17700425688608082414 2916195 48 15357699712247692006 29717793 49 17132112446335355741 3060560 45 18202844357761117654 5104073 3 18338512062071644731 542803 24 17240201023636219671 59755656 215 16558756667645263455 7471813 234 17775278382995025889 7495541 125 17821737168662788898 9971528 1 18131625703689732888 9981440 41 17121394643079512025 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 13.58 1.89 1.14 6.11 1.78 0.38 -1.26 3.07 -2.06 -0.35 0.49 -0.01 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 801.335 > <PUBCHEM_SHAPE_VOLUME> 213.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026854: Isoeugenol benzyl ether
