51753219 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 19 20 20 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 9 18 27 15 6 10 15 7 9 29 8 9 28 12 13 14 11 16 18 30 31 17 22 32 33 34 35 36 37 38 39 40 19 21 41 20 42 23 24 43 44 21 25 45 46 47 48 26 49 50 51 52 53 54 55 27 56 57 2 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 4 8 9 28 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 2.0487 -3.004 0.2847 0.1817 2.8512 0.6482 4.1475 -0.4171 1.9024 -0.8248 -1.346 4.9338 3.9568 4.9107 0.6657 -0.4636 -2.3214 -2.2198 1.7151 -2.3678 -1.4389 -1.3158 -2.9087 2.1964 -3.41 -4.1988 -4.2064 0.9433 2.6271 -0.7213 -0.6476 5.072 4.4047 5.925 3.4932 3.3269 4.9213 4.4498 4.9738 5.935 0.2306 -3.0464 2.5766 1.2817 -1.4643 -0.4553 -1.2747 -2.2162 -2.5333 1.367 2.9437 2.6517 -3.0689 -4.3487 -3.633 -5.02 -4.9485 -0.1667 0.2063 3.7128 1.4033 -0.8044 0.1803 -1.2758 -0.8909 -0.285 1.2096 -0.9546 -1.7791 -2.418 -0.1238 2.6688 -1.8244 -1.9517 1.3056 2.7063 -2.8853 -2.8217 0.0337 2.3027 4.1163 -3.952 1.7828 0.505 0.3938 -0.869 2.0447 0.3237 -0.9813 -2.5981 -2.1461 -2.0949 -3.2111 -2.8673 0.2152 0.7436 -0.4273 -1.8201 -2.0068 2.1009 2.3015 -3.5437 -0.1548 1.0632 -0.0377 3.2829 4.7552 4.0995 4.575 -4.8089 -3.5817 -4.2936 2.2771 -0.2787 -1.678 -1.0271 -0.5697 -0.382 0.4064 0.2671 -0.0247 0.293 -0.463 -1.4186 1.3316 1.1913 -1.028 -0.6887 -0.0337 -0.7424 1.3346 -0.8722 1.0683 0.2993 -0.7393 2.4509 -0.2215 1.3723 0.3026 0.0404 -0.4691 1.2962 1.3953 -2.1251 -2.0303 1.9304 1.6925 0.9031 -1.9649 -0.6078 -1.2925 -1.6212 -0.0209 -0.9349 -1.5756 2.1432 0.7733 1.9882 -1.5512 3.1011 2.0845 3.0715 0.0345 1.6934 2.1717 0.4884 0.8919 0.7287 -0.7139 0.5387 -0.5115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B10300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16603209656928061661 10863032 1 18197214965569113177 10906281 52 18200044932194677876 1100329 8 18410571769360042889 11578080 2 18200313371718746937 11680986 33 18338228400845926621 12035758 1 18411420579256339601 12058002 1 17344937155734915669 12293681 4 18342181016251328881 12422481 6 18193298471202999579 12633257 1 18128280993860867195 12715332 25 18260832544847985247 12788726 201 18123469372106016624 13140716 1 18410004476788256601 13149001 5 18410283709860987565 13965767 371 17621928491742236019 14223421 5 18122906696471248666 14787075 74 18189052006044010949 14790565 3 18122067507070282124 15042514 8 18335420114946734134 15209289 33 18339077078078420845 15439362 3 18339066164303830093 16945 1 18408598163384163079 17492 54 18114733829543225927 17980427 23 17203058416985420664 20600515 1 17987534644924586984 22182313 1 18046332300466989543 23402539 116 18198329676521608764 23419403 2 17845638378229096131 23559900 14 18340196509321378160 283562 15 17907856198071201296 3178227 256 18262812765949331057 3380486 145 18337411364932706682 3383291 50 17759795949554261154 350125 39 18196100064582820833 59755656 215 17904759230192079284 70251023 43 18117844523758375507 7226269 152 18191015708468546376 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.08 7.9 4.76 1.51 5.9 1.51 0.51 -3.44 -0.3 -0.88 0.74 0.06 0.09 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1105.19 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 300.8 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 88 29 78 81 36 61 34 53 64 19 83 25 11 79 18 46 65 45 55 50 39 15 17 44 60 63 3 67 43 85 54 66 84 48 87 26 51 80 21 20 68 52 4 27 47 72 75 13 23 12 77 7 22 10 49 2 62 82 74 32 70 6 86 42 59 31 56 8 9 41 24 38 33 28 57 35 30 16 58 5 73 14 76 40 71 37 69 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.48 11 -0.14 15 0.57 16 -0.15 17 -0.15 18 -0.04 19 0.06 2 -0.28 20 -0.14 21 -0.15 22 0.14 23 -0.15 25 0.14 26 -0.15 27 -0.01 29 0.37 3 -0.57 4 -0.66 41 0.15 42 0.15 45 0.15 49 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 0.3 8 -0.14 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 4 7 12 13 14 hydrophobe 5 2 18 23 26 27 rings 6 8 11 16 17 20 21 rings 27 1 1 0 0 0 0 0 1 2