69689424 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 8 8 8 7 7 7 7 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 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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 20 20 21 21 22 23 23 23 24 24 25 26 27 27 28 28 29 31 31 31 32 32 32 16 23 29 31 30 32 13 14 43 12 18 19 19 24 19 25 25 56 57 10 11 12 15 13 33 34 14 35 36 37 38 39 40 41 42 16 17 20 21 44 45 46 47 22 48 22 49 50 51 52 53 26 27 26 28 29 54 30 55 30 58 59 60 61 62 63 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.72 4.6 5.6169 -5.8504 -1.5128 0.4993 0.1817 1.8935 -3.1123 -3.7533 -4.3054 -2.2873 -4.7953 -5.3081 -2.1546 -1.5144 -1.9329 -2.0986 -0.2136 -0.6523 -1.0708 -0.4305 -1.0247 1.7428 1.431 2.2692 2.5522 3.5706 3.8475 4.3575 4.5013 6.6737 -4.2826 -3.0213 -3.9861 -4.8397 -2.9804 -1.6699 -4.379 -5.2584 -6.1362 -4.8485 -6.5087 -2.3377 -2.224 -1.4346 -3.0629 -0.1184 -0.8845 0.2446 -1.3052 -1.3353 0.0606 2.1688 3.9974 2.4848 1.2479 5.1587 3.475 4.8233 7.614 6.5234 6.7377 -2.3279 -1.8964 0.0512 0.1748 1.6843 0.4995 2.5787 3.4708 0.085 1.3626 -0.795 0.5175 1.048 -1.0703 -0.6814 -1.8434 -0.2 3.0084 1.5846 -2.524 -0.8807 -2.0427 -3.5211 0.397 2.4449 1.3743 -0.6899 1.2567 -0.814 0.1602 -3.0465 0.6349 1.926 2.0343 -1.7504 -0.2806 0.7819 -0.2604 0.6045 1.9906 -1.6647 -1.6655 -0.0364 0.727 3.5749 3.588 2.9559 -3.43 -0.4977 -2.5689 -3.7611 -4.3696 -3.3732 -1.4625 2.0061 3.2148 4.2363 -3.8216 -3.4274 -2.8098 0.4595 1.7146 0.1714 -1.2134 -0.8654 0.835 0.7245 -1.3732 -1.2119 -0.036 1.3096 -0.4632 0.1548 -0.938 -1.6966 1.234 0.1854 0.4739 0.0435 1.7641 -1.6084 -0.8474 0.9031 2.6239 2.1935 -1.5692 -0.7107 0.4479 0.1497 -1.0324 0.6677 -0.5213 0.3297 -0.0278 0.0745 -0.6247 0.6122 -1.3627 -1.7499 -2.5079 -2.1507 2.1402 1.549 -0.2165 0.983 1.4737 2.1459 -0.6802 -2.2608 -2.1237 0.6382 3.6231 2.8621 -2.6001 -0.95 -1.5623 -1.6972 1.3287 2.0902 1.4662 -0.4312 -0.0188 0.9912 0.6044 -0.0246 -0.915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427605000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 152.7436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16532266971538050213 11370993 70 17917714621215495903 11578080 2 17415267605736113088 12236239 1 16487253287961389996 12422481 6 18192722150546432107 12467345 10 17775290439342115641 12596602 18 16558743572870180608 12633257 1 18342176712709811920 12788726 201 18335976468394872304 13140716 1 18265334104075791868 13402501 40 18408887330404655790 13583140 156 16843597425589686656 15209289 33 18333453131915854825 15361156 5 18187933945080140220 17349148 13 17346888852918912854 1813 80 17748548142921811700 19930381 70 18198909110691861535 20832881 197 18339084787470903273 20905425 154 17898286109324383927 23559900 14 18191582162878534528 3380486 145 18339934800253597258 3383291 50 17967535691861434042 404807 14 16766509222258151111 5104073 3 18127965318260077472 5265222 85 18113343033402461140 57527585 103 16955615726210052747 59755656 215 18041554746793722845 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.03 11.12 3.52 1.8 7.51 0.32 -0.53 0.83 -0.98 0.74 0.48 -1.04 0.41 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1332.301 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 54 63 73 37 65 48 29 9 57 70 18 17 61 24 49 34 44 72 62 26 67 42 53 23 69 20 45 59 25 64 10 36 56 15 19 43 46 38 47 28 27 71 11 55 66 39 68 50 31 35 7 8 41 58 6 16 60 21 12 22 52 51 4 2 5 14 40 3 13 32 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.36 12 0.37 13 0.27 14 0.27 15 -0.14 16 0.08 17 -0.15 18 0.37 19 0.72 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.31 25 0.41 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 0.28 32 0.28 4 -0.9 43 0.36 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 54 0.15 55 0.15 56 0.4 57 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 8 donor 4 5 6 7 19 cation 6 15 16 17 20 21 22 rings 6 24 26 27 28 29 30 rings 6 4 9 10 11 13 14 rings 6 6 7 19 24 25 26 rings 32 0 0 0 0 0 0 0 1 3