56664973 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 30 31 31 31 32 33 33 33 34 34 34 35 35 35 9 21 8 31 18 58 27 78 12 19 23 7 11 12 13 9 15 16 9 10 14 36 11 18 37 38 39 17 40 14 41 42 43 44 19 45 46 20 21 20 47 48 22 25 49 50 26 27 30 33 34 24 51 52 28 29 53 54 55 56 32 57 32 29 59 60 61 62 35 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 12 11 13 2 1 7 6 9 15 16 1 1 8 2 9 10 14 1 1 9 1 8 7 36 2 1 10 8 18 11 37 2 1 12 5 6 17 40 1 1 18 3 22 10 25 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.0781 -0.5447 -2.6733 4.8707 0.3899 0.2601 1.0709 -0.259 0.8109 -1.5427 -1.2486 0.763 0.4612 0.2428 0.9047 2.4847 2.3168 -2.7636 1.0843 3.1332 3.0133 -4.1594 0.5037 -0.4493 -2.622 4.4623 4.3206 -0.977 -1.883 -4.3029 0.4267 5.058 -4.2826 -5.3316 -5.6165 0.4401 -1.7627 -1.5047 -1.8343 0.225 1.446 -0.2475 1.2094 -0.4123 -0.0928 1.6168 2.4173 2.759 2.1536 0.6924 1.5249 0.2824 -0.2305 -3.5049 -1.8712 -2.6478 5.0292 -3.3043 -1.1281 -0.6764 -2.19 -2.6405 -3.5391 -4.1619 0.232 0.2851 1.466 6.0902 -5.3048 -4.054 -3.6313 -6.3014 -5.3414 -5.3161 -6.4653 -5.5675 -5.8168 5.7898 2.1359 3.3449 1.3371 2.7776 -2.8022 -0.4456 -0.0421 2.0176 1.4034 1.1273 -0.3151 -1.884 0.5721 2.0138 -1.0452 0.0622 -1.9032 1.7182 -2.5083 -0.8244 1.2808 1.221 -4.2121 -5.0515 3.2523 -0.5403 1.5893 -6.3211 -5.1366 -0.3267 4.2642 0.6488 1.6103 1.9174 -0.9357 1.4525 1.0714 -1.0227 -0.6313 -2.2014 0.4981 0.3407 2.5216 2.5288 -0.9319 -0.8253 -1.7469 -2.8834 -2.7426 -3.1296 -4.587 -4.3453 -5.0794 3.6806 3.6572 3.7157 -1.2 1.8695 -7.167 -6.5884 -4.6072 -5.1844 -0.8238 -0.6213 5.2085 4.4928 4.0279 0.8573 1.4569 2.6648 1.0077 1.5742 3.0002 1.7141 -0.606 -2.027 -0.7015 2.8045 1.1144 0.5685 -1.842 0.6325 0.1269 -0.6058 0.6488 0.1521 1.0978 0.2547 -0.2558 -0.9743 -1.7833 -1.3011 1.8106 0.23 -1.2957 -0.4561 1.3836 -0.6134 0.587 0.1294 -0.2315 0.5559 -0.4601 -0.9247 0.2805 -0.0453 0.1212 -0.0192 0.0868 -0.4548 1.6243 -0.6072 0.4651 2.1301 1.3263 0.539 -1.1235 -1.8776 -2.2551 -2.5893 -1.4048 -2.0084 2.2542 2.6173 -2.3784 -1.0874 1.3125 2.197 -0.0883 -1.2988 1.616 -0.9518 -1.1391 0.5302 -1.5758 -2.3537 0.6143 -1.0509 -0.7725 0.894 0.579 -1.0652 0.6083 -0.9744 0.2965 -0.7278 1.9894 1.8001 2.2644 -0.2311 -0.4547 -1.6822 -0.1399 0.379 1.5138 0.3151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360A38D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 197.0739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 67.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17980163647852735530 10190108 129 17907895853630801065 10675989 125 17902501594161793757 10863032 1 18059855086650504612 10948715 1 18410852153573426428 1100329 8 18121779688626367321 11578080 2 16126389298353881362 12058002 1 17414194379403640056 12156800 1 17905918081183138646 12160290 23 17838016615302097062 12293681 4 17979058715422960534 12788726 201 17540536147037382458 13140716 1 18339638936656227931 13224815 77 18191302685114195181 13590594 115 17543072728446727179 13911987 19 18334863792085627268 140371 6 16677248097886471115 14223421 5 18048877394612180125 144659 178 18049726514315613111 14713325 29 18052532463900529640 14787075 74 18335706069495226260 14790565 3 18411422825319305465 14863182 85 18335715905312602047 14955137 171 18343027721946582609 15968369 153 17265811097393800325 16945 1 18195804059958886896 17349148 13 12035745184030218589 18365409 1 18266457792729047247 19319366 153 18340478950882034743 19591789 44 18411698768382647066 20587220 17 17695667003046953033 20642791 13 17832417975571882514 20691752 17 18199444658991129196 20775530 9 17111848164138055211 21033648 29 18341603845814379561 21133410 62 18117255130530420839 21421861 104 17977675203566997481 23419403 2 16768219255207426190 23516275 137 16915969364416979119 23559900 14 17833541302165515157 3380486 145 17976279124500004970 3383291 50 18267021653627394210 3737641 26 18123486977097906659 392239 28 18339929220605945505 4461854 278 18194142891828147275 484989 97 18339095825763967094 613672 6 16894532980647381739 6442390 28 18410011031066703318 6669772 16 18341889663630396734 70251023 43 17982176612613177999 9777508 108 18268145538133836482 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 691.83 8.42 6.73 1.34 4.56 12.16 -0.02 -5.42 -0.07 1.25 0.62 -0.05 -0.18 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1536.311 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 3 4 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.36 12 0.27 16 -0.14 17 0.14 18 0.28 19 0.27 2 -0.56 20 -0.14 21 0.08 23 0.37 24 -0.19 26 -0.15 27 0.08 28 -0.2 29 -0.2 3 -0.68 31 0.28 32 -0.15 4 -0.53 5 -0.81 53 0.1 57 0.15 58 0.4 59 0.1 60 0.1 61 0.1 62 0.1 68 0.15 7 0.14 78 0.45 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 donor 1 5 cation 3 22 33 34 hydrophobe 5 1 7 9 16 21 rings 6 16 20 21 26 27 32 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 17 20 rings 8 6 7 8 9 10 11 13 14 rings 35 7 7 0 0 0 0 0 1 2