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Showing structure for CDB000777 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4- hydroxyphenethyl)-7-{(E)-3-[(4-hydroxyphenethyl) amino]-3-oxoprop-1-enyl}-2,3-dihydro-benzo [b] [1,4] dioxine-2-carboxamide)
71521886 -OEChem-12282220283D 79 83 0 1 0 0 0 0 0999 V2000 3.5104 -2.3806 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -0.4116 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 1.2344 -2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 0.1044 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3909 -0.4585 -2.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 4.0406 1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 -4.5320 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 3.3615 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 2.3183 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -2.7395 -0.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -1.1567 -0.6076 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8307 -0.0623 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2455 -0.8111 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 1.2140 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 -1.7037 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -2.6534 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6658 -0.5091 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 -0.7939 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 -2.0571 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 3.6720 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -3.9463 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -3.3535 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 4.1086 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 -0.1899 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -4.2953 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 -0.4748 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9173 -0.1728 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 4.0903 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -3.7223 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 5.2277 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 2.9362 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 -3.0663 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 5.2110 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 2.9195 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 -2.9815 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -2.2683 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 0.0676 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 -3.5425 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 4.0569 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 -0.7674 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 -0.1438 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1656 -0.0036 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 1.2437 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0310 1.3838 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 2.0075 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 -1.3666 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 0.1113 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -0.5492 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 -1.0287 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 2.1856 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -1.2884 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 3.7466 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 4.3188 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -4.6885 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 5.1194 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 3.4627 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -5.3094 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9585 0.0757 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -4.6073 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 6.1322 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 2.0439 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -2.1950 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -0.6910 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 6.1036 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 2.0176 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8259 -4.0603 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9957 -2.6414 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4650 -2.5314 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0537 -2.6289 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 0.8167 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 -0.9401 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 0.3308 4.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 -1.9364 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4931 -0.7261 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9835 -0.4784 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 1.7235 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7473 1.9676 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 4.9099 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5688 3.7284 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 24 1 0 0 0 0 4 37 1 0 0 0 0 5 26 1 0 0 0 0 5 63 1 0 0 0 0 6 39 1 0 0 0 0 6 78 1 0 0 0 0 7 38 2 0 0 0 0 8 45 1 0 0 0 0 8 79 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 50 1 0 0 0 0 10 35 1 0 0 0 0 10 38 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 24 2 0 0 0 0 17 48 1 0 0 0 0 18 26 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 38 1 0 0 0 0 32 62 1 0 0 0 0 33 39 2 0 0 0 0 33 64 1 0 0 0 0 34 39 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 74 1 0 0 0 0 42 44 2 0 0 0 0 42 75 1 0 0 0 0 43 45 2 0 0 0 0 43 76 1 0 0 0 0 44 45 1 0 0 0 0 44 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71521886 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 86 43 75 49 136 44 119 141 21 144 47 103 48 101 121 46 146 56 85 115 11 16 125 97 139 90 110 116 3 143 62 38 114 59 138 145 6 27 148 24 71 91 61 39 129 132 13 128 107 95 127 126 26 42 29 100 108 131 2 33 84 40 102 81 10 57 31 124 94 134 83 70 105 82 30 117 130 28 140 76 137 88 35 96 52 5 23 89 113 67 133 60 123 74 9 45 147 18 37 111 51 106 135 87 17 98 34 120 64 20 77 63 41 122 4 58 36 65 66 25 7 93 73 99 92 19 55 78 80 14 112 142 79 69 104 8 15 53 22 109 118 32 12 68 72 50 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 66 1 -0.36 10 -0.73 11 0.42 12 0.34 13 -0.14 14 0.57 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.3 21 -0.15 22 0.03 23 0.14 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.14 29 -0.18 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.3 36 0.14 37 0.28 38 0.62 39 0.08 4 -0.36 40 -0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.08 48 0.15 49 0.15 5 -0.53 50 0.37 51 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.45 64 0.15 65 0.15 7 -0.57 73 0.37 74 0.15 75 0.15 76 0.15 77 0.15 78 0.45 79 0.45 8 -0.53 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 2 11 12 15 16 rings 6 13 17 18 24 26 27 rings 6 15 16 19 21 22 25 rings 6 28 30 31 33 34 39 rings 6 40 41 42 43 44 45 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 48 > <PUBCHEM_CONFORMER_ID> 0443565E00000001 > <PUBCHEM_MMFF94_ENERGY> 125.9725 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.169 > <PUBCHEM_SHAPE_FINGERPRINT> 10462385 3 17767975229073990777 11146851 88 18408047312596260057 11456790 92 18040431131245622626 11973864 220 18335153006936530780 12758862 65 17489872656805527481 13165054 54 17751059354887253698 13347071 3 18342739619971730939 14117953 113 18410576184522996517 14294032 229 18334860463643870796 14394314 77 18339928117722412449 14395042 24 18261383499733806488 15320467 1 18338238151260049325 15351339 4 18194396917578126073 16112460 7 18263644129461487415 19302320 297 18335424595193619171 21223535 225 18341890814154605567 4144715 1 17755587388040621594 50677037 204 18342182107879566411 9961470 85 18269834392442308800 > <PUBCHEM_SHAPE_MULTIPOLES> 869.16 24.2 7.86 1.58 8.16 5.32 -0.85 -5.92 -0.4 8.71 -0.61 -3.86 0.52 -1.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1885.402 > <PUBCHEM_SHAPE_VOLUME> 471.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000777 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4- hydroxyphenethyl)-7-{(E)-3-[(4-hydroxyphenethyl) amino]-3-oxoprop-1-enyl}-2,3-dihydro-benzo [b] [1,4] dioxine-2-carboxamide)
