1299864 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 46 47 48 49 50 51 52 53 54 16 16 8 8 8 7 7 6 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 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 12 17 19 8 13 18 20 18 17 19 41 19 21 44 9 10 29 11 30 31 15 16 32 12 14 13 33 34 17 18 35 36 37 38 39 40 23 42 43 22 45 46 24 25 47 48 49 26 50 27 51 28 52 28 53 54 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 3 9 10 29 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -0.4129 -2.8682 2.7318 1.5025 3.4204 -0.6807 -2.6942 3.4055 3.4 4.8275 2.0224 1.0787 1.3123 1.5054 5.6141 4.825 0.1899 2.237 -2.067 2.1696 -4.1152 -4.454 1.2063 -4.4417 -4.7805 -4.7563 -5.095 -5.0828 2.8724 3.7373 4.0717 5.3368 0.8484 0.9195 6.5963 5.7976 5.0895 5.8491 4.3345 4.3067 -0.239 2.5046 3.0363 -2.1034 -4.6678 -4.4143 0.325 0.8473 1.6841 -4.1867 -4.791 -4.7462 -5.3484 -5.3272 0.3497 -3.7316 2.8092 -3.4145 -2.2115 -2.2265 -1.0713 2.2378 0.7005 2.7793 0.2234 1.1003 2.5593 -1.0991 2.1846 4.306 -1.1718 -2.2483 -2.2647 -4.5968 -0.878 0.5643 -5.7628 1.0744 1.3945 2.4145 2.7346 3.2445 2.5502 0.256 0.3751 2.5131 3.1491 2.8995 2.6627 1.1145 2.3287 4.6937 4.7546 4.6543 -3.1421 -4.4493 -4.795 -0.265 -1.2558 -1.4908 -5.5692 -5.9085 -6.685 0.4382 1.0095 2.8118 3.3812 4.288 -1.1349 -0.7235 -1.0197 0.2625 0.6238 -0.6832 -0.2085 0.1187 0.0004 0.1435 -0.3249 -0.8181 -1.0202 -0.2156 1.3119 0.2257 -0.623 0.2551 -0.4986 0.7189 0.0204 0.2634 0.6536 1.5617 -0.809 1.7876 -0.583 0.7153 1.0283 0.9415 -0.8037 -0.7921 -0.2222 -1.9831 1.3978 1.1759 2.2626 0.257 -0.6442 1.1257 -0.7115 1.7515 0.079 -0.041 -0.8479 0.8792 1.274 -0.3706 0.9956 2.405 -1.8252 2.7983 -1.4179 0.8911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013D59800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18337942429533965890 12166972 35 18053939555579940259 12390115 104 18267028447642820092 12422481 6 18115008741652204752 13140716 1 18409440393470332702 14466204 15 18339357599367170240 14739800 52 18059281162749713464 14790565 3 18264489662541174060 15081414 286 18051979108461423167 15420108 30 18338221756805904266 15475509 8 17699024889598202822 15664445 248 18127139584970258182 17913733 40 18337942433439367740 20642791 268 18198047106481841770 20739085 24 18187083953714137020 21033650 10 17838644466822976188 21304253 13 18123748652212514282 21796203 349 17475274238780034283 235170 7 12966266217382436785 283562 15 18123183773871635247 3459 39 18201427129806044552 376196 1 18059298772473965588 469060 322 17832728016487089611 5104073 3 18334862684553374297 6371009 1 18121490521437667589 7808743 9 18271246135549824609 79837 15 18047193235082979050 9981440 41 18263928902836172019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.36 12.1 7.2 1.2 4.59 8 0.25 -15.72 3.67 -4.15 1.51 0.68 -0.5 -1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.236 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 31 43 65 55 70 47 37 27 13 72 71 49 61 73 50 75 68 12 64 30 29 58 62 57 36 69 66 15 34 22 54 11 51 23 67 63 38 25 44 60 32 76 42 59 20 26 33 28 48 46 5 41 17 40 10 56 7 16 35 24 53 9 6 18 8 4 3 45 2 52 39 21 19 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.44 22 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.43 41 0.37 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.49 7 -0.73 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 22 24 25 26 27 28 rings 6 3 8 9 11 12 13 rings 28 1 1 0 0 0 0 0 1 7