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Showing structure for CHEM044998: 4-(2-methylacryloyloxy)phenyl 4-allyloxybenzoate
10860695 -OEChem-10101916063D 43 44 0 0 0 0 0 0 0999 V2000 -0.2687 -0.8773 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 -0.0422 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -0.7785 0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 1.4096 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 1.5017 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 0.2532 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 0.0544 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -0.9349 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 1.3419 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.8524 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -1.0343 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 1.2424 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.3579 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -0.8032 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.0823 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -0.5988 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -1.0574 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 -0.5738 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1826 0.7414 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 0.4800 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2934 0.4545 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4855 0.0590 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9920 1.7630 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9694 -0.6704 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8901 -0.3532 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -1.7951 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 2.2758 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -1.9611 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 2.1219 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 -1.2808 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -0.4211 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.2376 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -0.3757 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.8723 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 1.7259 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1391 -0.1043 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0796 1.6700 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 2.1455 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 2.5039 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 -0.6639 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 -1.6256 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2777 -0.2137 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8510 -0.8420 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 5 20 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 27 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10860695 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 29 4 3 28 24 16 27 15 26 21 13 14 7 11 19 9 8 17 23 2 10 25 12 18 20 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 0.63 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.36 20 0.71 21 -0.12 22 -0.29 23 0.14 24 -0.3 25 -0.3 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.09 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 25 hydrophobe 1 4 acceptor 1 5 acceptor 6 10 14 15 16 17 18 rings 6 6 7 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00A5B89700000001 > <PUBCHEM_MMFF94_ENERGY> 86.1946 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18411138031054892515 10299344 5 18202843249052581606 106641 1 18114184151033402849 10968037 39 18412821387678274391 11135609 127 11527364032109856106 11315181 36 18342737421534057137 11638347 137 17095519570393181522 11719270 70 13695865905520200072 12236239 1 17967808306299129839 13073987 5 17241319171232419221 13914758 101 12319463169352227075 14123256 10 18413387640102934316 14251764 18 18131068238847079943 14251764 46 13038903331019905894 14428016 248 18131357422567959353 14933364 13 18343017796503235412 15183329 4 10015866487673253708 15461852 350 12685091488803011403 15690457 1 12901544658644242224 15706992 2 18041005081385391492 18335252 98 18408889521007093883 18608769 82 18410013265172890643 20735858 18 16008746909800455426 21792961 116 17131836422152262910 21795232 338 18199186368606955331 220451 1 17275096215977952127 22224240 67 16370724833683250346 23559900 14 17703778254484617059 28498 318 11024110944998469072 3004659 81 10447927283343473542 34797466 226 17917999373289164020 4073 2 18408042935619150370 4325135 7 18412260636357848340 4340502 62 16660362571570194154 5283156 175 17203329988532339630 5758199 1 18040714766780228266 59682541 35 17530685437195279408 59755656 215 10519992564703266429 59755656 520 17967806167991492186 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 26.72 1.38 1.11 9.58 0.33 -0.3 5.64 -7.22 -1.17 0.2 0.95 -0.25 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1028.299 > <PUBCHEM_SHAPE_VOLUME> 266.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044998: 4-(2-methylacryloyloxy)phenyl 4-allyloxybenzoate
