52520026 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 8 8 8 7 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 11 18 27 19 28 6 7 9 10 11 32 16 8 16 11 13 29 12 30 31 14 15 33 34 35 18 36 20 37 17 21 22 19 20 38 24 39 25 40 24 25 26 41 42 43 44 45 46 47 48 49 50 51 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 4 11 13 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 3.9233 -1.7113 -1.9403 2.107 3.1098 1.0199 1.8818 0.5597 3.5112 3.0508 3.5445 1.7238 4.0814 0.6061 1.6086 0.0749 -1.3283 -0.6269 -0.742 0.3758 -1.7708 -2.2518 -4.0599 -3.1365 -3.6175 -5.52 -2.5008 -1.9723 4.0973 3.2303 3.8686 2.8118 5.1103 4.0832 3.4854 0.6912 2.4716 0.361 -1.0767 -1.9339 -3.4691 -4.3271 -5.8425 -6.1051 -5.7541 -1.9016 -2.9212 -3.3234 -1.7329 -1.3387 -3.0011 -0.3157 -2.5165 -3.8882 2.3083 -0.3299 1.6726 3.4139 3.5291 1.8053 -1.7636 0.2794 -2.3261 2.4557 -2.1613 -3.0139 2.4744 2.2575 -2.684 -3.3716 -3.5365 1.4485 2.8558 1.8366 1.238 2.6455 1.6109 -1.3474 -4.5769 2.1113 -1.9785 -2.227 0.2485 2.1265 3.5471 2.198 -1.6259 -3.1476 -4.0581 0.9709 3.4867 0.604 3.1146 0.7229 2.4703 1.4693 -0.4463 -1.3446 -1.3548 -3.9096 -5.4702 -4.9197 -1.3181 1.8447 -0.562 0.0641 0.8573 -0.3952 0.7874 0.8168 -0.2169 1.03 -0.3114 0.6094 -1.4797 1.4274 -0.5987 0.1019 -0.0914 1.0371 -0.171 -0.989 -1.1381 0.7658 -0.4703 -1.3276 0.5764 -0.6728 1.6347 -1.8107 0.659 2.0896 0.4659 1.6375 -1.6589 -1.3883 -2.3625 2.37 -1.2457 -1.9397 -1.8254 1.5923 -2.1453 1.2528 -0.1202 -0.3278 -1.7334 1.7979 0.6244 2.3549 -2.6457 -1.7954 -1.9631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0321645A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18337942429428398944 11014199 57 16970262943337016887 12156800 1 17835480029060008216 12553582 1 17256242644766233097 12788726 201 17614837848476266632 13122387 1 18264773168451417953 1361 2 18269264678457993695 14178342 30 17040620701304433576 14681490 219 17691113160570639823 161222 619 18120963632424718195 17138139 8 18127103464009656893 19026451 147 17542478576082784007 19930381 70 17979351954852320281 20737093 15 17834629948950347125 20764821 26 18410011048098775491 21197605 99 18335427893939447267 21304303 94 18339939112580052628 21421861 104 17836098770533901345 22113638 7 18264756680404355890 238 59 18192437368049271104 25265897 201 16907557095136092287 3014063 31 17905878537329598831 3298306 158 18334853884017905629 35225 105 18195266596193395493 463206 1 18267015068766743753 5171179 24 17840305854921000336 6287921 2 17551228467994102435 653340 110 17908687772490787120 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.71 7.54 6.73 1.53 7.32 3.8 0.02 -3.9 -1.41 -3.11 -1.38 -0.04 0.95 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.121 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 70 7 27 41 28 43 58 30 62 67 59 63 78 21 33 3 56 72 48 46 71 38 23 2 69 25 16 6 65 34 36 44 29 51 49 55 24 39 50 26 53 54 60 4 31 20 81 11 19 47 14 9 76 82 52 77 74 75 45 80 32 35 17 13 42 10 57 64 79 8 40 5 22 15 12 73 37 18 68 66 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.44 11 0.57 12 -0.14 14 -0.15 15 -0.15 16 0.46 17 0.05 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.28 28 0.28 3 -0.36 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.58 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.71 7 -0.42 8 -0.23 9 0.32 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 6 8 16 cation 5 4 6 7 8 16 rings 6 12 14 15 18 19 20 rings 6 17 21 22 23 24 25 rings 28 1 1 0 0 0 0 0 1 2