56460684 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 17 9 8 8 7 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 20 20 22 22 23 23 24 24 25 25 26 28 29 29 29 30 30 30 18 19 26 29 27 30 10 11 14 12 13 15 15 17 15 21 21 46 47 12 31 32 13 33 34 35 36 37 38 16 39 40 18 19 20 22 24 25 21 23 26 41 27 42 28 43 28 44 27 45 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 -5.6198 -5.3199 5.7396 7.1681 -3.2034 -0.348 1.6502 1.6422 3.6574 -2.4657 -2.4769 -1.0699 -1.0822 -4.5534 1.0483 -5.4841 2.9919 -6.009 -5.8188 3.7262 2.9851 3.6989 5.1288 -6.8688 -6.6787 5.0937 5.8098 -7.2038 5.9645 7.8976 -2.9849 -2.374 -2.3906 -3.0203 -0.5447 -1.1428 -1.1586 -0.5736 -4.9845 -4.542 3.1547 5.7132 -7.2866 -6.939 -7.8732 4.5479 3.062 6.493 6.5835 5.0127 7.6783 7.6581 8.965 -1.2917 1.1359 2.7199 0.3415 -0.883 -0.9153 0.2895 -2.1197 -3.3238 0.1496 -2.1572 0.3583 -2.0251 -1.0349 -0.9172 0.035 0.2947 -0.0071 1.0851 -0.9002 -2.0782 1.4944 -0.8826 1.0009 2.093 1.5204 0.3306 2.0508 3.3184 0.3181 1.113 -0.1202 -2.502 -2.93 1.0733 0.8012 -1.8503 -2.9858 -2.0059 -1.0625 2.436 -1.7961 0.9827 2.9104 2.8356 -3.4193 -4.144 4.2632 2.669 3.5267 -0.5972 1.1965 0.3367 2.1805 -2.2947 0.0886 0.2342 -0.1609 -0.229 -0.1236 -0.0705 0.0879 -0.8988 -0.2243 -0.3062 0.3917 -0.7024 -0.136 -0.1964 -0.0363 1.0953 -1.0515 0.0382 0.016 -0.0168 0.1292 1.5319 -0.6148 0.0736 0.1467 0.6767 1.3635 -0.9918 -0.8506 -1.9598 -1.2637 0.333 -0.9513 0.6953 1.4726 0.2494 -0.422 -1.801 -0.0741 0.197 2.5353 -1.2807 1.0165 -0.3837 0.0956 1.2099 1.9905 1.8624 -1.5507 -1.5994 -0.7555 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D858C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.3379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967253083582399435 10066227 112 18412261723069119421 10411042 1 17834956374749931622 10554248 39 17489872600606430246 10835480 77 18410004442644913117 10906281 52 17775294841784112975 10930396 42 17022624166355771645 11007060 377 18338233877504463139 11456790 92 18334570236267558040 12539765 74 18272379711211689134 12788726 201 17346323644129075915 13690498 29 16915084365120530367 14394314 77 18343308042162920089 14933364 13 18408605851117121149 15021287 119 15285645421541092879 15183329 4 18343579633770132625 15276724 80 18341609261915917029 15320294 125 13768220410926765475 15348495 7 18113344111312606451 15400415 2 18410852204807345302 15475509 35 16444179825786639410 1577012 14 18202279170177006207 15840311 113 18338522920434666701 19958102 18 12319734757140434941 20281389 69 18409165541142957009 21033648 29 18260261979738115921 21033650 10 14548750473879928891 21130935 74 18408320008059295122 22122407 14 18130516296309633801 23081809 10 17632004274554750023 23559900 14 18340480153615002976 24771293 8 18265888245943430548 255183 451 17628926630246378422 2748736 6 18342728641808735489 2838139 119 18202560691955355869 328310 630 18131072653846983713 397830 11 18187655712777663067 4073 2 18040722480151732091 4093350 32 17703512104178559438 4169191 19 18412261744380555725 4340502 62 17240483594009238194 465052 167 10809338928150972514 4938544 92 14996551860426728943 5104073 3 18186797002269424723 5364581 5 17750527341783704821 6086070 43 17346592010865845747 6328613 192 18202282515698119153 6608658 132 16343709786086980707 7226269 152 18273497858433815825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.34 23.64 2.9 1.26 1.37 0.31 -0.16 14.57 -2.43 -2.52 -0.6 2.38 0.31 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.6 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 95 72 107 132 78 128 112 123 121 22 66 86 92 10 98 129 142 43 47 96 61 50 55 140 70 130 106 114 118 124 99 53 8 7 110 57 19 44 15 87 84 42 74 26 101 35 67 56 76 133 100 25 16 122 138 125 48 49 83 115 77 71 108 97 139 38 12 23 63 46 90 68 102 104 117 29 33 51 28 75 60 14 81 131 105 39 37 20 3 113 30 73 17 64 24 11 91 80 141 36 116 54 40 119 89 88 13 34 93 136 85 52 58 94 6 135 18 32 79 120 103 45 4 21 65 41 126 5 134 59 111 82 109 2 62 137 27 69 31 9 127 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 0.27 11 0.27 12 0.37 13 0.37 14 0.41 15 0.72 16 -0.14 17 0.31 18 0.18 19 0.19 2 -0.19 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.81 6 -0.84 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 9 donor 4 6 7 8 15 cation 6 16 18 19 24 25 28 rings 6 17 20 22 23 26 27 rings 6 5 6 10 11 12 13 rings 6 7 8 15 17 20 21 rings 30 0 0 0 0 0 0 0 1 3