25514472 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 16 9 8 8 7 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 2 3 3 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 21 21 22 7 8 15 19 34 19 7 9 7 10 11 9 13 14 19 23 24 12 25 15 16 17 26 18 27 20 21 28 18 29 30 22 31 22 32 33 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 6 7 10 11 12 25 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 1.7084 -3.6121 1.4405 0.5007 0.6995 -0.5156 0.5371 2.5289 1.8379 -0.1622 -1.8642 -2.3985 3.6998 2.3386 -3.2602 -2.0418 4.1738 3.5036 0.6068 -3.7653 -2.5469 -3.4087 0.4385 -1.0571 -2.611 4.2283 1.8228 -1.3836 5.0784 3.8872 -4.4362 -2.2716 -3.8024 1.9357 -0.4357 -0.5204 -4.5819 -3.249 0.1416 -1.5247 -0.6048 0.7436 0.9207 -3.0034 -1.2041 0.1531 1.4604 1.8488 0.4364 1.1597 2.3725 2.5658 -3.5879 1.7265 2.4498 2.7333 -3.0862 -3.6202 -1.9805 1.3147 2.0075 0.959 2.9377 3.2796 1.9469 3.2329 3.7375 -4.9736 1.6078 -1.5037 0.075 -1.5033 -0.6946 0.5793 0.3728 0.6544 -0.5481 0.8364 0.6027 0.4269 0.9493 -1.4868 -0.6326 1.3242 0.0032 -1.1997 -0.3328 -0.7948 1.1619 0.1024 1.749 0.9769 0.7489 1.8864 -2.4296 2.1659 0.2118 -1.9236 -1.6198 1.8623 -0.0237 -0.6757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018551E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.4105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17472199063676228321 11370993 144 13190880052967923004 11578080 2 11474579677850836327 11582403 64 16053171629206767226 11640471 11 18114173189760405592 11725454 13 16843857950143273488 121448 382 18201433748176164561 12173636 292 18338800133885856684 12539773 59 16742591979520184997 12788726 201 17830446546707228226 13134695 92 17615974309443686367 133893 2 18195248819418878155 13681431 1 17766289677779653798 14508225 48 17117756393652946854 14955137 171 17119476618655145739 15490181 8 18335985285598526035 17980427 23 17978194246006298963 1813 80 17404870250143293919 18981168 100 18117584863035734945 20510252 161 18267593587807451057 20671657 1 18051700945104528929 20715895 44 17609190400585382789 20775438 99 16618105311894870079 21304303 282 17981009180520269988 21524375 3 18261107521259628416 21731516 1 9943520800050974545 22149856 69 18342182125597733329 22749437 52 18334294292291410504 22907989 373 18050015685472791629 23419403 2 15804476216498098650 23557571 272 17552923236335293584 23566358 27 18267874882902125499 23598288 3 17900258903567542330 26353 1 16688498279540286094 350125 39 18264790833815833187 352729 6 18336542823708642027 4017518 198 18202273686063588302 474 4 18262513689621550249 532947 4 18268998596686867630 7364860 26 18125437506008581843 81228 2 17551238796974166386 84936 182 18271802359204749937 9981440 41 18410848880396533713 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.61 6.78 4.69 1.44 0.39 5.57 0.07 -7.75 0.9 0.98 0.73 0.14 -0.16 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 63 48 37 89 75 80 53 99 78 68 29 106 60 84 85 72 67 94 49 71 93 90 70 98 2 81 46 44 52 56 25 50 77 61 65 76 19 51 62 101 100 5 42 87 97 69 45 91 18 57 107 33 86 26 73 54 96 3 83 15 24 47 20 32 104 38 66 55 92 28 74 43 40 34 27 64 102 59 31 105 82 95 17 23 39 14 35 79 88 30 13 21 58 8 11 9 7 12 22 103 6 10 16 4 36 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.2 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.19 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 -0.09 7 0.33 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 19 anion 5 1 5 7 8 9 rings 6 12 15 16 20 21 22 rings 6 8 9 13 14 17 18 rings 22 0 0 0 1 1 0 0 1 1