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-1.4892 1.695 -1.1779 1.9907 1.6829 0.3519 1.577 2.132 -1.9965 2.6036 -2.2654 1.7688 -0.6715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FB881700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7042 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13326853340307051624 10669705 176 11530486622824427456 10669705 251 18130794464315085494 10740516 88 18201452324643606038 10952577 141 15793118283596332805 12047536 79 13829312493094799661 12522641 68 7997964674200527472 13627175 4 18272655674759253062 13668630 136 18187924019342049697 13673619 4 18410853265447976480 14123256 34 18408885148429465633 14359421 15 18040147409964275283 14931854 50 17312819372698639441 14965480 1 17241904258139532291 15183329 4 15502374496498367392 15198563 99 17023170623080740405 15350500 55 10663826269238746915 15510800 12 18410301314942665050 15803439 3 14779270808535411152 16067689 68 17560530520859050171 16991971 28 18334297561399118418 16992779 147 15696565949803288802 1768 4 8790888514964038167 1818759 1 18342744009644896902 18643901 69 18186522090529918213 19246450 95 17346328051425021185 19302320 297 12823289126810339906 19841028 212 18337109063495748617 2026 5 18337953394443872402 21095123 293 12103554317437755122 21307412 95 17749390421206922667 21365058 113 17531527698158623605 21585482 310 18410582789987766142 21585483 132 17460582629626174322 21792965 106 9654760442263187639 23389318 12 18113907061814543452 23569943 247 18413109489990619659 23576562 1 14129923490339778082 24771293 8 10592042453659121089 25242607 90 18272364295614259698 25269216 80 14057009369108251969 255183 451 18334016111992641724 270888 7 8935002568198258809 2835820 25 16343438193998823459 3383291 50 18413387648451035994 3918712 181 8358250428972616566 393628 179 8070025545435340166 397638 26 12247678275192678916 3991529 128 14707480354239234567 406291 66 18411418406161480538 4403749 210 10519982678337833013 4461854 278 17704353282119022366 474113 269 18202274836971411703 484989 97 17749398125734764763 504843 32 8214131963288581473 54039377 194 18411139134581899934 5470011 282 17967254221664499868 5718773 13 18411136935395185240 57303763 176 18272932684616067945 58083652 198 16271626941377864928 5937810 71 13335008375496719983 6327066 14 8214140754954000592 636775 8 18339930329683252622 6712543 237 15769777961476368389 9980921 7 10592039142724833915 999808 66 18131630058770447908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.41 30.5 3.05 1.47 17.1 0.77 -0.14 -36.09 -0.58 0.81 -0.3 -0.43 -0.37 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1195.402 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 71 33 66 50 88 28 25 87 6 68 59 100 83 85 47 124 70 35 118 13 48 60 27 75 106 43 20 79 4 109 114 98 54 56 117 122 113 12 67 23 78 73 121 123 57 46 44 74 80 39 26 53 55 103 36 16 119 101 51 105 115 111 21 120 5 32 97 110 9 96 102 95 58 107 1 90 93 42 10 11 116 86 40 82 84 81 125 94 18 19 52 112 104 91 37 3 77 14 31 65 17 92 108 45 41 76 15 22 34 24 61 8 63 69 38 72 7 30 62 89 29 49 64 99 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 11 0.37 12 0.1 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.2 19 0.57 2 -0.87 20 0.12 22 -0.15 23 0.31 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.55 4 -0.62 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 49 0.37 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 13 14 15 16 17 rings 6 21 23 25 26 27 28 rings 6 4 20 21 22 23 24 rings 6 5 6 7 8 9 10 rings 28 0 0 0 0 0 0 0 1 3