24978678 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 55 56 57 58 59 60 61 62 63 64 8 8 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 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 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 11 12 15 24 25 29 27 30 9 11 13 12 14 38 9 10 12 33 34 35 11 36 37 15 16 17 39 40 18 20 41 19 42 43 21 44 22 23 21 45 46 25 47 26 48 28 49 50 27 27 51 52 53 54 31 55 56 32 57 58 59 60 61 62 63 64 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 12 33 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 2.4415 -1.4449 2.1116 -0.633 -1.2257 1.5568 -2.4904 -0.1389 0.6216 0.8073 1.7075 -1.4129 2.2641 -3.8259 2.5249 2.6964 -4.3539 3.2178 -3.518 3.3895 3.6502 -2.4475 -3.8159 3.1211 -1.6749 -3.0433 -1.9728 2.4658 -0.7501 -0.5618 0.0322 0.7016 -0.3798 -0.0262 1.188 0.3122 1.4381 -2.3571 -3.8477 -4.4685 2.4857 -5.3887 -4.398 3.4122 3.7183 4.183 -2.2251 -4.6471 3.6864 3.8118 -3.2921 1.7919 1.8623 3.2179 -0.353 -1.7917 -1.2276 -0.2962 -0.0197 -0.3578 1.0828 1.2601 0.4591 1.3424 -3.2875 -2.8613 0.1898 2.0792 3.322 -1.7352 -2.6669 -3.1178 -1.828 -3.9713 -2.9717 -2.8785 -0.5299 -2.3912 0.4037 -0.2913 -1.0421 1.576 0.1208 0.8809 1.8147 0.5716 0.7452 0.1383 1.6467 1.8204 2.2712 -0.0904 1.9103 3.1666 3.0049 4.0006 -3.6203 -0.9506 -1.9424 -4.6152 -4.5884 -2.7266 -2.4426 -3.1915 -0.9806 -0.9123 -1.0288 2.3259 1.0715 2.731 0.0496 0.4027 1.0754 -0.684 2.3017 0.7341 -1.0038 -0.1754 0.9297 1.9927 3.5004 2.1161 2.8951 3.9906 2.9829 3.8727 5.0616 3.7265 -1.9036 -1.4432 1.6647 1.2536 -1.1606 -0.3264 0.6276 0.5399 0.7797 -0.2857 -0.9777 -0.2156 -0.6194 0.1497 0.3835 -1.924 0.6316 0.0818 0.1562 -2.2257 -1.2227 0.9286 -1.055 2.6703 0.4898 -1.4937 -0.7213 4.0157 2.6649 -2.4134 3.359 -2.4087 1.4843 0.8182 1.7093 -1.018 0.3638 1.6328 -0.9445 0.532 -2.7355 0.2907 1.7286 0.8432 -3.243 -1.4594 1.8551 -1.6655 2.7095 2.4502 -2.4355 4.2648 4.0038 4.8052 2.9466 3.0003 -3.2164 -2.5865 4.4459 3.0843 3.0508 -3.34 -2.2867 -1.5657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D24F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335427893380141631 11513181 2 16694986446094864702 11578080 2 17549243849696423176 12156800 1 16961201184822532652 12539773 59 8252491102207992004 13122387 1 18335710454899019957 13615921 28 17054407563145772688 13726171 33 18262811794759545737 13947920 24 17909012111631488892 14114207 22 15461492776675573905 14117953 113 18261105219479074149 15297060 5 18056220160953361128 161222 619 17342633880506482929 17492 54 17825400827501082949 20600515 1 17908419500464648360 20764821 26 18059286673313936938 23559900 14 18194113011127972183 238 59 17755027393192679941 25222932 49 17242186858022373699 35225 105 18343576360989092980 469060 322 17972342842966401947 513532 50 15447716381306266100 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 619.24 6.46 5.34 3.25 2.36 1.1 3.04 0.24 -0.75 0.77 -2.58 -2.92 -2.39 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.318 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 77 42 33 87 101 45 106 118 48 84 104 63 5 50 82 86 39 109 18 98 47 60 114 112 59 100 111 113 4 115 72 117 26 105 31 57 54 88 99 8 107 16 10 43 108 11 75 29 103 116 58 80 51 69 3 97 28 34 110 36 89 40 102 90 68 2 23 85 9 66 41 70 6 79 61 38 96 37 46 27 32 78 17 93 13 73 94 71 15 21 52 83 62 76 12 30 92 81 7 91 19 55 35 49 25 67 95 44 53 74 22 14 24 65 20 56 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.06 11 0.57 12 0.57 13 0.12 14 0.3 15 0.08 16 -0.15 17 0.14 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.08 29 0.28 3 -0.36 30 0.28 38 0.37 4 -0.36 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 51 0.15 6 -0.48 7 -0.73 8 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 13 15 16 18 20 21 rings 6 19 22 23 25 26 27 rings 32 1 0 1 0 0 0 0 1 4