60008162 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 35 8 8 8 8 8 8 7 7 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 6 -1 9 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 12 12 14 15 15 16 16 17 18 19 19 20 20 21 21 24 24 24 22 14 24 13 23 35 23 9 9 11 13 26 17 12 13 16 15 19 14 25 17 20 23 18 27 18 28 21 29 22 30 22 31 32 33 34 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 -7.1137 3.45 -0.4322 -3.3102 -1.4689 5.8135 6.1092 -1.0236 5.373 1.2907 -2.4395 1.7121 -0.1172 3.0629 -3.1949 2.2201 3.9923 3.5708 -3.0772 -4.5882 -4.4704 -5.2259 -2.56 2.4273 0.9795 -0.6458 1.9131 4.2837 -2.5703 -5.1919 -4.9533 1.6947 1.9623 2.9121 -2.8765 0.6091 -1.83 2.5969 -3.0918 -2.2227 -0.3994 0.2382 0.3501 0.0584 1.0579 0.3917 -0.2289 1.4093 -0.5656 -0.764 2.0081 0.3845 1.6712 1.6122 -0.6991 1.6771 0.5214 -2.0549 -2.7298 -0.9281 -0.5675 3.015 2.4218 2.5507 -1.5882 2.6352 -2.9147 -2.4048 -3.6897 -3.9566 -0.0871 -0.6241 -0.3187 -0.0346 0.9756 1.309 -0.7706 0.0108 0.2281 -0.0449 -0.0084 -0.3799 -0.1387 -0.2917 0.1899 0.3783 0.1317 0.4668 -0.2301 0.1668 -0.2535 -0.0549 0.4253 -1.0453 -0.7605 0.2206 0.6489 0.7995 -0.3985 0.3339 -0.4288 -0.2519 -1.9824 -1.2531 0.1277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0393A6E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.4248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200861960256215080 10366900 7 17775281647169748488 10616163 171 18339645645427104727 10906281 52 18336847332842666200 11045977 3 18271804665918614296 11405975 8 18410572928600481512 11524674 6 17775281668628936423 12107183 9 17410227105258721297 12236239 1 17095241414703692008 12516196 113 17989485212527313089 12788726 201 18269270171020150032 12838862 33 18263343872645830805 13402501 40 18410857641998162439 13533116 47 18060138700478347345 14341114 176 18411422851189206232 14386348 63 18412547608676296428 14617045 38 18411426093778212310 14866123 147 17334788478484064225 15042514 8 18189620626419840923 15099037 51 18335139796049000997 15183329 4 18411982447252736609 15196674 1 18337953522848909120 15375358 24 18412827983993829198 17492 89 17974571604601852459 1813 80 17312827065054008573 19141452 34 18410293649000463501 20645477 70 17917715656107059062 21065198 57 18339922713899387841 21267235 1 18408328800088834553 21279426 13 18194683653563058197 21285901 2 18261958431775124053 21421861 104 17823689773008266538 21781051 124 17823442508036944387 21859007 373 17823678808046995805 2215653 11 18342458119251635965 22224240 67 17988630918431741226 23402539 116 18408598179946821445 23559900 14 18341608273730463169 26918003 58 18272650159952666104 3004659 81 18260268555634077004 335352 9 18408322207619919157 3545911 37 18412545409748265693 3680242 22 18189614951961123202 4073 2 18114746065863036288 4093350 32 17131276753506396399 4214541 1 18410011057074091793 4325135 7 17967536774947189388 495365 180 17846204596684089624 5104073 3 18339923839017127489 559249 180 18187639185326432257 59755656 215 18411139112769407822 9709674 26 18412267254823498999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.67 14.59 2.73 0.81 2.23 1.48 0.04 -0.94 0.36 0.43 -0.15 -0.5 0.2 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 19 6 13 12 15 2 16 17 5 20 4 18 11 9 14 3 7 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.11 10 0.09 11 0.12 12 -0.15 13 0.54 14 0.08 15 0.09 16 -0.15 17 0.13 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.11 23 0.63 24 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.5 4 -0.65 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 3 4 5 23 anion 6 10 12 14 16 17 18 rings 6 11 15 19 20 21 22 rings 24 0 0 0 0 0 0 0 1 5