6440180 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 53 9 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 23 23 23 21 22 15 23 15 6 7 13 8 11 24 10 12 25 9 15 26 10 14 27 28 29 12 30 31 32 33 16 34 35 17 18 21 36 19 37 20 38 22 39 22 40 41 42 43 44 1 1 1 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 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 6 5 8 11 24 1 1 7 5 12 10 25 2 1 8 6 15 9 26 2 1 9 8 14 10 27 2 1 16 13 36 21 41 1 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 43 44 -5.9491 6.0573 -0.433 0.2099 -2.0054 -1.6944 -1.3193 -0.2206 0.7687 0.182 -1.8784 -1.617 -3.44 2.1942 -0.1148 -4.1059 3.0098 2.6777 4.3161 3.9839 -5.052 4.8031 -0.3727 -2.3264 -1.658 0.0417 0.8377 0.7421 0.2935 -1.2082 -2.9056 -2.5155 -0.7992 -3.5928 -3.9396 -3.7832 2.6414 2.0731 4.954 4.3625 -5.378 -0.6385 -1.0906 0.6421 -2.3619 -0.9001 -1.3473 -2.2393 0.6853 0.5931 1.9247 0.1263 1.0755 1.5721 2.0275 2.9116 0.7143 0.5437 -1.2948 -0.5611 0.6628 -0.0607 0.1749 -0.5487 -0.62 -0.4309 -2.647 -0.1105 2.3025 0.1079 1.9827 2.4582 0.8352 2.2717 2.1836 3.499 3.6186 0.8133 1.5769 -1.4681 1.1306 -0.1899 0.2657 -1.0243 0.2799 -2.5484 -3.3171 -3.0497 1.0006 0.0308 -0.9065 1.1252 -0.6708 0.7695 -1.0736 0.9058 0.1738 -1.1728 1.2824 0.06 -0.9433 0.1353 0.4183 -0.5216 1.2582 -1.0229 1.2227 -1.0583 0.4253 0.0645 -1.5024 1.3216 -2.045 1.973 0.7932 -1.4993 -1.9746 2.113 1.6328 -0.1636 0.2325 -2.0255 -0.4856 -1.0285 2.1671 -1.9128 2.0969 -1.9583 0.9359 -2.5582 -1.0201 -1.4315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006244F400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.2444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18201734972182531918 10366900 7 13406792212281280054 12035758 1 18130502041186655498 12166972 35 17603308175925245908 12236239 1 17240479183383331500 12403259 415 17988633078573951176 12403814 3 15051726474119954369 12422481 6 18059586840210417871 12715332 25 18130222765460046975 13140716 1 18197493145730953459 13464513 79 18336267963677704155 13862211 1 18261110807316071107 14178342 30 18269284452013203445 14955137 171 18270686501669624515 15048467 5 12391519680652260099 15209289 33 18202284688629589889 16945 1 18114468872393953201 17349148 13 17749394749626328819 17980427 23 15719685251371337607 18186145 218 17916863487873508080 19141452 34 17846214522622854295 200 152 16660362562980259112 20028762 73 18268995465545361207 21267235 1 18260834825702589851 23402539 116 18333730200023881517 23419403 2 16197593670788958066 23559900 14 17987786536409519688 3380486 145 17771058590579776778 4340502 62 15338851888604535943 465052 167 18188500193378748363 5104073 3 17845650336040261202 59755656 215 18270963427627141911 69090 78 18059848476537359670 81228 2 18266732670371765874 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.27 10.73 2.64 1.42 1.08 0.22 0.05 -7.05 -2.36 2.42 0.16 -0.07 -0.13 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 959.146 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 268.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 4 7 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.09 13 0.41 14 -0.14 15 0.66 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.06 22 0.19 23 0.28 3 -0.43 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.81 6 0.27 7 0.27 8 0.06 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 4 acceptor 1 5 cation 6 14 17 18 19 20 22 rings 8 5 6 7 8 9 10 11 12 rings 23 4 4 0 1 1 0 0 1 1