259812 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 3 1 12 2 11 13 22 3 1 13 3 12 14 23 3 1 14 1 13 15 24 3 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 -1.6889 -2.7259 -1.7541 -3.3069 0.3206 2.4862 0.4873 0.851 2.813 4.6412 -1.1339 -1.8207 -2.5876 -2.8468 -3.0708 1.0019 1.258 2.341 3.2621 1.4733 -1.3452 -1.1089 -3.5175 -3.6898 -3.9355 -2.1888 -3.176 -2.2848 -3.452 -0.1207 1.5256 1.149 4.9788 5.291 0.077 -2.4485 0.8161 2.2574 -0.9842 -1.5245 1.3971 -3.2414 2.0942 0.5623 -1.1196 -1.3528 -0.0688 0.4474 1.9429 0.1747 -1.9758 -0.1819 0.8337 2.2947 -1.9208 -1.5964 -0.217 -0.0934 2.2603 2.5095 -2.5433 1.5979 3.2176 -3.5248 -3.9915 3.3151 -0.3772 1.3174 1.0151 -0.7952 -1.8999 1.7384 0.3395 0.3317 -0.1128 0.7363 -0.3602 -0.1636 0.4402 -0.9084 -1.1625 0.2485 0.3754 0.0891 0.4782 0.088 -0.1481 -0.3298 1.1552 -1.7048 -1.7206 0.698 -0.2152 0.0622 -1.652 -2.1281 1.7897 0.7978 0.8497 -0.5038 -0.004 -0.3357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003F6E40000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.261 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18190471454317860936 10967382 1 18264205825052349376 10980938 120 18263085426692748880 11582403 64 12169089376122932427 11640471 11 17987807297769725721 12173636 292 18202559579769459143 12403260 363 18193264411637107008 12491281 212 18411140242314171016 12553582 1 17832418701100336130 13140716 1 18335979770997655186 13583140 156 15647601393751150108 14178342 30 18340752793606804234 14790565 3 18262534653821652460 15279307 12 18413389817482522311 15309172 13 18260546766166260020 15442244 35 18339640027778478658 15775835 57 18335136509649888071 16945 1 18191574264296007478 17844478 74 17241619329295937397 18186145 218 18409447016378072220 18219364 16 18113334198037593525 200 152 18197769106323155679 20510252 161 18051129495110109721 20645476 183 18201721700480229837 21501502 16 18335975432674360926 21524375 3 18114740550924795114 22094290 62 18267305326735004697 2334 1 18335415820184809226 23419403 2 15958457369491105079 23598291 2 18199457792753278607 238 59 17610012963413702854 25 1 18260829276346198474 2748010 2 18334299807424622258 350125 39 18190749815142529833 352729 6 17830172759769378370 474 4 18334577940478913849 63268167 104 18335692828084081256 6992083 37 18053370003766113923 74978 22 18412540977252235143 7832392 63 18341897355130684288 81228 2 17178277886122593514 90525 40 18059855064980385719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.02 2.92 1.12 2.06 0.85 0.11 -2.5 0.03 -0.2 -0.46 -1.08 -0.22 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 12 73 36 74 19 102 52 40 104 71 107 28 69 42 95 77 48 29 83 33 105 101 67 87 24 4 94 57 93 11 10 46 68 18 82 65 43 81 23 38 78 27 88 92 45 64 50 25 6 22 41 84 13 99 98 58 5 63 54 39 30 31 60 70 76 44 2 34 14 79 106 80 3 49 8 37 16 9 32 26 51 103 86 55 89 21 17 97 62 85 72 59 96 47 90 1 75 61 66 35 108 7 56 20 100 53 91 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 0 4 0 0 0 0 1 6