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-0.062 -0.0967 -0.4366 -0.7219 -0.4188 -1.0813 -0.7765 -1.1473 -1.1037 -0.3107 0.4441 -0.0638 -2.6324 1.6729 0.6674 2.3983 1.8947 1.0431 0.2354 -1.0152 -1.1532 0.016 0.8618 2.0136 1.8836 0.6106 2.695 1.5465 -0.9383 -2.0102 -0.8478 2.0592 1.5696 -0.8155 -0.211 -0.7563 -0.0407 -0.8053 -0.8948 -0.6103 -1.3842 -3.2181 -2.9096 -2.9212 2.0755 0.2958 3.3519 2.4573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003DDA7200000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263633126324961204 10674148 151 17632302285693847696 11115154 58 17198501058355499359 11578080 2 15913062988915506639 12390115 104 18202002144106159570 12422481 6 18261957328258607349 13583140 156 17244968355535443363 13627175 23 17459477822371773932 13757389 114 17986953161724047623 13885169 86 18335143141670444296 14114211 80 18343304807767104798 14251764 75 18342741810431659698 14347329 18 18342448284072180882 1454969 45 18411973681414467495 14765038 42 18342746216719945536 14790565 3 18341892969895157194 14840074 17 18186798106202340644 15183329 4 18341606049533125672 15297060 5 18341334487678382040 15357212 105 17200538224939910177 15575132 122 18113883958278357132 15684389 69 18412263978322823051 15840311 113 18057618573068355713 16126227 98 18341617061686692248 16991971 28 17411881153422005999 17899979 19 18187355559019798621 18393751 57 18335423448274145795 19315092 285 13768224799586749660 21120745 212 17771890887050389887 21133410 52 18051133898111705095 21315763 87 13912316876871035440 21458453 9 18261119611803564057 21623110 236 18340195320047765501 24771750 20 18272099258353831710 392239 28 18269832021830792539 4394409 98 11311783825779507780 5252454 2 18341880888637495898 57307002 182 17095815420403872894 57527293 21 18265046939132909067 7808743 9 18411692214864375418 9982175 49 17897731100512942260 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.13 18.66 4.03 1.82 22.94 1.75 -0.14 -13.12 -6.17 1.8 0.71 -2.12 -0.83 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.827 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 20 126 102 117 16 40 101 88 38 22 35 67 111 103 132 56 58 109 44 10 131 119 94 36 97 51 124 78 9 121 12 83 95 52 68 125 29 86 116 61 45 50 82 27 75 76 106 74 69 60 98 80 53 72 62 90 84 17 65 110 32 25 24 100 6 118 113 104 91 39 133 26 96 108 31 2 130 46 37 47 18 66 92 43 122 64 4 42 19 128 105 120 34 136 23 114 93 13 129 123 134 15 55 107 79 5 135 77 33 81 3 85 54 115 57 1 71 48 11 49 59 63 89 99 112 41 28 87 8 14 70 21 73 127 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.27 11 0.27 12 0.27 15 0.3 16 0.54 17 0.09 18 0.12 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 0.3 23 -0.15 24 0.54 25 0.09 26 0.1 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.81 5 -0.73 50 0.37 51 0.15 52 0.15 55 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 17 18 19 20 21 23 rings 6 25 26 28 29 30 31 rings 6 4 7 8 9 10 11 rings 7 1 6 18 20 24 25 26 rings 31 0 0 0 0 0 0 0 1 2