60672117 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 16 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 13 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 11 12 16 19 17 20 6 7 27 9 11 8 21 22 9 23 24 13 25 26 12 11 14 15 28 29 30 31 16 32 18 33 17 18 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 36 37 38 39 40 0.3911 -2.9707 -5.123 4.1467 1.1639 5.433 3.6136 5.9957 2.2801 -1.2378 0.1113 2.0598 7.3493 -1.4614 -2.318 -2.7649 -3.8451 -3.6216 -3.0325 -6.1696 5.3149 6.1451 3.4777 4.314 6.1068 5.3022 4.2625 2.773 7.2718 8.0773 7.735 -0.6303 -2.2138 -4.4118 -3.2083 -3.8571 -2.0862 -6.1292 -6.1827 -7.1162 2.7663 -2.4716 -0.7389 -0.1373 0.6184 -0.6205 0.8956 -1.6771 1.4046 0.723 1.2362 2.6049 -2.1825 -0.6416 1.5925 -1.137 -0.2675 1.0972 -3.281 0.2165 -1.0579 0.2103 0.4978 1.7374 -1.26 -2.5235 0.2396 3.3715 -2.6371 -1.3665 -2.9389 -1.3338 2.6667 1.8306 -4.3157 -2.9623 -3.2343 0.6962 0.9439 -0.3318 0.7321 -0.4183 -0.1156 0.1264 -0.4811 -0.3611 -0.7506 0.5862 -0.2716 -0.025 0.0071 0.3708 0.111 -0.2079 0.1266 -0.2388 -0.0871 0.0955 0.7546 0.0469 -1.3599 -0.4399 -1.7642 -0.8218 1.5946 0.6604 1.0672 0.6388 -0.8818 0.06 0.8016 -0.3255 0.2449 0.2139 0.4479 1.4 1.3028 1.0308 -0.7719 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039DC87500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10753850 27 18113896023373890386 10803635 8 18186796941975923293 11405975 8 18270122451856591329 12107183 9 18269282274427920057 12555020 224 18409720786273339223 12760667 363 18341327816860811934 13288520 33 18410575058909404829 13862211 1 18343018904604817453 14420673 8 18409451366637143674 14866123 147 18269843025690304209 15196674 1 18268994370158953725 15352361 1 18411982447342374758 17492 89 18193838381986577651 17857418 61 18411699894017571614 17859628 97 18409166610437476019 19784866 240 18335144163730216548 20403669 9 18343025471636271398 20832881 197 18409731772261612184 21065198 57 18196935693868680745 21267235 1 18409172094956985176 221490 88 18194406825334850976 23402539 116 18131067156674051341 23559900 14 18339355391584908697 3004659 81 18187365416127530020 316301 35 18339078319476839898 335352 9 18411981360641822229 3421961 26 18342453790273176808 351380 3 18260546680931818858 4073 2 18116717511781459424 44062 13 18409449223538016831 5104073 3 18059302079314129161 559249 180 18337670810874202901 59682541 52 13118280306019851458 6138700 20 18410010996712428055 7970288 3 18409728427152481978 88748 71 18263369246969815322 9709674 26 18121217846711224467 999808 66 17895208696279075435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 14.88 3.21 0.76 17.71 0.92 -0.04 11.6 -0.33 0.42 -0.8 0.19 -0.01 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 803.715 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 21 59 53 72 68 51 6 65 30 58 38 23 34 9 31 66 4 14 50 63 40 71 49 48 3 19 69 43 26 52 20 39 12 28 45 44 46 67 5 62 64 7 60 33 15 13 22 57 32 70 54 16 35 2 10 11 8 55 25 47 36 37 61 17 27 29 42 41 18 24 73 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.05 11 0.33 12 -0.11 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 27 0.36 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 4 -0.9 5 -0.57 6 0.27 7 0.45 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 9 11 12 rings 6 10 14 15 16 17 18 rings 20 0 0 0 0 0 0 0 1 1