2274241 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 19 19 20 20 21 21 22 22 23 23 24 24 15 16 18 8 8 9 15 16 16 18 37 25 10 11 26 12 27 28 13 29 30 14 31 32 14 33 34 35 36 17 18 19 20 38 21 22 23 39 24 40 25 41 25 42 2 2 2 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 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 17 15 18 19 38 20 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 1.7222 3.2147 -1.304 -6.9335 -6.9469 2.5279 0.9725 -6.3554 3.8884 4.6168 4.626 6.0747 6.0845 6.8076 1.5085 2.3081 0.1247 -0.1661 -0.907 -2.2832 -2.9695 -2.9844 -4.311 -4.326 -4.9893 3.9028 4.6058 4.1103 4.1271 4.6225 6.5827 6.117 6.1281 6.5992 7.8285 6.8904 0.8164 -0.7434 -2.4578 -2.4842 -4.7955 -4.8223 2.1703 -2.2543 -1.4939 -0.5101 -0.3725 -0.0169 -1.8215 -0.2752 0.464 0.0597 -0.0427 0.5118 0.408 0.0073 0.9602 -1.4173 0.4161 -1.0344 1.2722 0.8819 0.6083 0.7608 0.2266 0.3793 0.1123 1.5598 -1.0212 0.5047 0.3329 -1.1323 0.1514 1.6076 1.4979 -0.0253 0.4051 -1.0855 -2.8255 2.3463 0.6923 0.9648 0.0265 0.3004 -0.1023 0.0452 0.0509 -1.0724 1.1184 0.0021 0.0504 0.0161 -0.0093 1.2751 -1.251 1.2605 -1.2621 0.0206 -0.0436 0.0349 -0.0205 0.0303 -0.0481 -0.032 -1.2292 1.1818 -1.2135 1.1976 0 -0.053 1.4437 2.141 -2.1535 -1.3392 2.1621 1.2882 -1.3794 -2.1272 0.0082 0.066 0.0788 -0.0836 -2.186 2.1265 -2.1657 2.1614 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022B3C100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040710412126859176 10299344 5 15195566809873703053 10670039 82 18189629259167118724 11315181 36 15213024842931340853 11646440 116 18272937132788267792 11719270 70 18113612366116599778 11796584 16 15647057062011290544 11963148 33 18114457941713495122 12236239 1 17632579344816099137 12516196 113 18344145890653530905 12596602 18 17203611480055663963 12730499 353 17917997161813646422 12916748 109 17561366166870403416 13073987 5 18340487755422319425 13140716 1 18266177417094905440 13533116 47 18130788902643399870 13583140 156 16660370294084896416 13862211 1 18410291398189797408 13914758 101 13551463753172225367 14123256 10 18410857659156698607 14251764 46 18343302570093931208 14341114 176 15769775758184713344 14849402 71 17774436226050635592 14933364 13 15985106314275465808 15537594 2 18272646844501684055 17844677 252 15985110708206416336 200 152 18341891875485644113 21150785 3 17821732762226920292 21267235 1 18341619212990599068 21344244 181 17774737385279052350 21521721 280 18272652398237236992 21641784 216 17968956188387281780 22224240 67 18412257363877508146 22956985 138 17754727231526447642 23035841 295 17131833161781384127 23198884 109 16702305650309191447 23516275 137 14763528022185796742 23536379 177 15769779039729410348 23559900 14 18189618418184587241 23569917 315 18335706010004637570 23569943 247 17700430087134355670 29717793 49 13334737907914169618 335352 9 18410295835323407830 34797466 226 16515697631922403606 3545911 37 18410855464634372542 3633792 109 13551458255956964561 4073 2 17060051605808710590 4325135 7 18261111876604471007 5104073 3 18266739073862075601 542803 24 14333406744311452880 5758199 1 18273498978644683698 58260988 647 16342881836841612062 59682541 35 18336264638591984121 59755656 215 18410291402073197623 7495541 125 17313109682792745220 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 470.2 17.52 1.45 1.2 5.58 0.39 -0.01 0.27 0.15 -0.7 0.03 0 -0.14 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1016.141 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 253.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 15 0.62 16 0.69 17 0.03 18 0.62 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.13 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 20 21 22 23 24 25 rings 6 6 7 15 16 17 18 rings 6 9 10 11 12 13 14 rings 25 0 0 0 1 1 0 0 1 3