56846675 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 8 7 7 7 7 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 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 12 11 16 4 16 37 18 38 25 7 8 14 15 11 26 27 12 28 29 10 11 12 13 17 30 16 18 31 32 33 34 35 36 19 20 21 22 39 23 40 41 42 43 24 44 24 45 25 2 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 9 13 17 30 3 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 0.6201 2.2939 1.235 0.195 -5.8001 3.206 3.4493 2.6374 1.2984 0.079 2.2658 1.4378 0.236 4.5439 2.2418 1.367 -1.219 -0.4153 -2.1971 -1.4288 -1.6379 -3.385 -2.6168 -3.5947 -4.8117 4.3011 3.7315 2.3354 3.3916 0.0603 4.4094 4.9846 5.2709 2.0831 1.2592 2.6473 1.8889 -0.2444 -2.0479 -0.6806 -1.4559 -1.9558 -2.4637 -4.138 -2.7657 1.7856 -1.4676 -3.6141 -4.1636 2.284 2.1313 0.6282 2.3301 0.1429 -0.7133 -0.249 1.4516 -2.0625 2.8837 2.7021 -2.3269 -0.0516 -3.2443 0.2718 0.2306 -3.6024 0.8774 0.8361 1.1597 1.7801 0.2857 0.47 3.3754 2.0965 -0.8514 3.9583 2.7524 2.5218 3.7758 2.221 2.569 -4.1308 -5.0313 0.0575 -0.0124 -4.4873 -2.7949 -3.8234 1.1234 1.0499 2.1763 -0.9197 -1.1202 -0.4839 -1.1058 -0.3754 -0.6037 1.0339 0.598 0.9203 -0.2636 1.3183 0.318 -0.4938 -1.436 -0.6398 0.4729 0.3495 1.4133 -0.8769 1.1118 1.004 -1.2863 -0.3459 -0.7653 -0.0004 -1.6536 1.1728 1.7957 2.0105 -0.3259 -1.4885 0.2419 -1.2831 -1.4122 -2.4455 -1.693 -0.7577 2.4681 -1.6266 1.7303 1.7776 0.4281 1.7488 -2.3421 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363695300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.1535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 52.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18123777453883237641 105312 117 18336548343089835500 10675989 125 18269272361617403633 10871710 139 16963536685111992996 11370993 70 18409169938973294373 12173636 292 18198356223799107969 12293681 160 17918276476021244864 12403814 3 17688604070614136090 12422481 6 17758152493060131699 12730499 353 18409172074220796033 12788726 201 17612299049882837106 13140716 1 18341629134924527666 13149001 5 18196682655675511926 13583140 156 16661473168397797529 13681431 1 17979350854802921331 13911987 19 17903383427914774206 14713325 29 17975424821398325184 15131766 46 14509147022002680286 15439362 3 18410292485017431908 16945 1 18267879280352583274 1813 80 17340409216248752775 20600515 1 14933191166144457179 21285901 2 17623875794969493478 21330990 113 17694807493358369467 2255824 54 18197209257346697247 22907989 373 17760644063453981716 23419403 2 17540588665401749394 23559900 14 18118399545581196389 238 59 18339078177621729507 25 1 18272096001992381096 2748010 2 18199485426905111802 3060560 45 18338794498973251534 350125 39 18195261124653291794 352729 6 18270695241580113818 4409770 3 17980194506897636638 46194498 28 18191581952762403485 474 4 18411416176925643965 495365 180 18336816495072504457 633830 44 17915767317461217705 6442390 28 18338517551292971283 70251023 43 17333935249146106983 7471813 234 17697868181779733675 7808743 9 18116432746433175092 81228 2 17545316840242046170 8272917 22 18267864982812597877 9981440 41 16481303980793484344 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.69 7.44 4.75 1.49 4.46 5.08 0.34 -9.9 -2.31 0.24 -0.94 0.17 -0.48 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1078.188 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.62 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.07 25 0.48 3 -0.45 37 0.4 38 0.4 39 0.15 4 -0.5 40 0.15 44 0.15 45 0.15 5 -0.56 7 0.14 8 0.06 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 2 3 16 cation 3 6 14 15 hydrophobe 5 3 4 13 16 18 rings 6 17 19 20 22 23 24 rings 6 2 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings 25 1 0 1 0 0 0 0 1 34