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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -6.0871 -4.5581 -2.6856 5.4666 -0.3051 4.8458 3.2423 -0.4696 6.0044 7.1506 6.774 5.2568 6.2662 3.5252 2.5681 1.235 -2.4578 0.9044 1.9358 -0.985 0.2151 -3.4809 -2.7738 -2.5527 -1.2468 -0.3828 -0.1669 -3.5561 -4.3361 -1.3624 0.0007 -1.1464 -5.2663 -4.4861 -1.7442 -5.3414 5.8666 8.1396 7.1582 7.0431 7.2681 5.0023 4.8127 7.3106 6.0297 2.8076 5.653 1.7473 -2.1499 -3.8209 -2.5857 -1.7058 -2.5842 -3.4641 -1.9619 -0.571 -1.7553 0.2983 -2.8893 -4.323 -1.8405 -0.562 -0.2101 1.0621 -1.4417 -6.0649 0.0686 1.0008 4.5257 -2.6101 -2.6247 0.3007 -1.3752 -1.2063 -0.5756 0.4172 1.6133 1.6845 -1.4447 -0.073 0.9255 0.5641 -2.6514 -0.7657 -1.6885 -2.1595 1.5914 -1.5135 -3.6147 -3.5186 -0.6342 1.9144 2.2598 -0.7586 -1.2342 2.9059 1.2198 3.2515 -0.2 0.2758 3.5744 0.555 -1.1971 0.017 0.7175 1.4254 2.5363 2.3205 2.0974 -1.7714 -0.9265 1.9679 -3.1491 -2.7406 -4.516 -3.9421 -3.1682 -4.2146 -3.0035 -4.1311 0.0931 -0.1483 -1.3859 2.0357 -0.9415 -1.7962 3.1698 1.6044 0.1479 1.3718 3.7743 1.3606 1.8798 -2.5048 0.0929 -0.8176 -1.0758 0.1026 0.4913 0.7513 0.3199 0.5633 -0.2952 -0.1479 -0.9093 0.2636 0.1796 0.3397 0.009 0.5755 0.6417 -0.1501 0.2561 -0.1058 -1.171 1.2875 1.8588 -0.9623 1.4193 -1.2763 0.9603 -1.0171 -2.2295 1.3644 0.8558 -1.3807 0.1461 -0.3147 1.2134 0.3221 1.6188 -1.3414 0.0212 0.7085 -1.0603 -0.9403 -1.8446 -0.0017 -1.6051 0.8334 -1.1185 -1.1522 -2.154 1.3387 2.2427 1.264 1.4737 2.5691 2.4426 2.3764 -2.1139 1.887 -1.9566 -3.0875 -2.1661 -2.4505 2.2692 -0.3958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401520600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18114739335465400947 11513181 2 18057035805666859095 12156800 1 16119696219115273437 12522641 33 17759522171897565725 12788726 201 18340756049086454537 13947920 24 17823399540335062317 14004853 49 17978541679245102273 14068700 675 18264486355569369500 14394314 77 18340773650717865881 14840074 17 18410019844181248466 14931854 50 18265029385511731013 14955137 171 18264219169732360523 15183329 4 18342736330011373574 15274700 242 17969496022393380801 15276724 80 18412548678402799510 15361156 5 18337965584003787158 15849732 13 18411989078835326491 16110190 28 18336551615611762903 17980427 23 16414373306074705953 18336668 15 18040998500904494509 18603816 31 16414905375704412294 19311894 1 18339077210980340171 19958102 18 18336543799072218262 20775438 99 16975001229169120599 21133410 38 17770790005924034937 21236236 1 18341050714082116128 23559900 14 18341323509299180416 2818148 4 17463144770727578991 3380486 145 18339093699417422235 350125 39 18410293649238360184 469060 322 16660934278792938549 504579 68 18187940504043821124 57527358 35 15337972348253608017 6009941 240 17313103077211925339 7226269 152 18408318903982797321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.36 14.38 4.33 1.58 20.18 1.39 -0.33 -2.25 -0.63 -3.21 -0.03 -1.76 0.2 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1502.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 67 55 81 64 31 62 57 80 51 14 68 28 83 53 40 42 33 58 85 12 61 25 5 73 63 71 59 74 72 50 45 3 76 32 78 65 17 46 13 66 24 52 23 75 82 18 37 56 34 70 86 29 77 84 6 9 60 49 79 38 87 69 21 41 36 4 7 35 48 26 16 54 19 11 30 15 8 10 22 39 2 20 27 44 43 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.2 18 0.12 19 0.16 2 -0.19 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.14 32 -0.15 33 0.19 34 0.19 35 0.19 36 -0.15 4 -0.68 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.62 8 -0.48 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 4 acceptor 1 4 donor 1 5 acceptor 3 17 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 18 19 rings 36 1 0 1 0 0 0 0 1 1