69560981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 11 14 8 9 32 10 13 12 13 6 7 10 23 8 24 25 9 26 27 28 29 30 31 11 12 15 17 15 16 33 18 19 34 35 36 20 37 21 38 22 39 22 40 41 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.7327 -5.0934 -2.5088 -0.4814 -2.5884 -3.4527 -3.4631 -4.2678 -4.2779 -1.8 -0.4112 0.218 -1.8142 2.0509 1.6397 3.3938 -2.6296 4.2674 3.8176 5.5648 5.115 5.9886 -1.8884 -4.134 -2.8157 -2.8334 -4.1452 -4.9193 -3.6047 -3.6152 -4.9366 -5.7488 2.3214 -2.8375 -3.5808 -2.0978 3.9542 3.1587 6.245 5.446 6.9989 0.8161 2.4043 -1.5496 -2.87 0.8901 0.9905 1.0961 2.2838 2.3852 -0.4042 -0.462 -1.705 -2.7011 -0.2705 -1.5827 0.2596 -3.9502 -0.0899 1.121 0.4222 1.633 1.2836 1.7338 0.1319 0.9544 1.135 0.2459 2.2986 3.1531 3.2589 2.4733 1.6228 -2.4239 -4.2153 -3.8143 -4.781 -0.7578 1.4 0.1506 2.3019 1.6819 -0.0313 -0.1216 0.056 0.1215 -0.0478 -1.3158 1.2003 -1.3234 1.093 0.0101 0.0184 0.0744 0.1084 0.0208 0.075 0.0023 0.156 -1.0275 1.0142 -1.0455 0.9963 -0.0336 -0.0803 -1.3834 -2.2082 2.0977 1.3339 -2.2041 -1.4094 1.1114 1.9639 -0.0915 0.1149 1.1968 -0.3682 -0.3183 -1.8265 1.8331 -1.8475 1.7853 -0.0473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04256A9500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.1191 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17761495090182305691 10493431 412 18410016507413886233 10498660 4 18412543215273282664 105312 117 18408884022910683573 11056379 131 18265900344243849830 11405975 8 18412545410302166890 12107183 9 18190447282796106146 12293681 160 17916862409699775337 12390115 104 18340779173559504577 12403259 118 17530974574662827629 12403259 415 18201441441111269456 12596602 18 15213308508231148292 12788726 201 17901112137385914290 12969540 114 18337665321990758749 13073987 5 18336540647035604490 13540713 4 18270698514372080246 13540713 5 18189596324593540786 14251764 38 18198619033159641216 14508225 48 17979907534779590407 14790565 3 18196097633600358505 14848178 96 18342172241860022440 14950920 106 15213024864221905452 15778101 99 18410578409627389380 1601671 61 18186804660639231324 16087824 20 18338795720147872591 1741750 31 18412260631741251011 17844677 252 18267028447995844896 19784866 34 18340202973663863961 204376 136 18336547101906992403 20645477 56 18410579495642010235 21033648 29 18337381652212445705 21065201 7 18338516460682663970 21236236 1 18411981403069391847 21279426 13 18272098167346903822 21426921 1 18337672047904334143 21756936 100 18131356284765239417 22182313 1 18130244734318194478 22182937 141 18341615949010496753 22224240 67 18339935840263378769 23557571 272 18271254918557199086 23559900 14 18272094886150021750 23845131 108 18265060141978142283 25147074 1 18262783112572316970 283562 15 18264764544527249299 2838139 119 18130503033487845136 293599 30 18409733928403831156 335352 9 18339362947197130694 350125 39 18337678636816351657 38570 142 17701277840526426585 474 4 18196929964460968083 5104073 3 18334571361385589106 53917941 68 18410845569166658551 56616090 163 18411705357158047278 5969126 39 18056189413573159415 59755656 520 18341900658308571071 6327066 14 18261668190912898765 633830 44 17914337871035908501 6677587 24 16018813905527070191 77188 2 17473265852407605599 7808743 9 18335700559363194528 9862522 239 17822280254582513581 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.66 12.26 3.48 1.09 11.36 3.04 0.09 -10.28 0.82 -5.39 -0.33 -0.2 -0.61 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 953.539 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 15 4 9 12 13 14 6 2 5 10 7 8 3 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.08 10 0.17 11 0.04 12 0.26 13 0.48 14 -0.01 15 -0.15 16 0.05 17 0.14 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 3 -0.62 32 0.36 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.14 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 13 cation 5 1 11 12 14 15 rings 6 16 18 19 20 21 22 rings 6 2 5 6 7 8 9 rings 6 3 4 10 11 12 13 rings 22 0 0 0 0 0 0 0 1 1