26163791 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 16 16 8 8 8 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 18 18 18 19 19 19 19 20 20 22 22 23 23 24 24 24 25 25 26 26 26 27 27 28 13 15 17 16 18 16 21 15 17 37 17 21 40 9 10 29 30 11 31 32 12 33 34 13 14 13 35 36 15 16 24 38 39 20 21 41 42 22 23 25 26 27 43 44 45 46 28 47 48 49 50 28 51 52 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.1435 -0.8099 -0.9047 -2.308 1.8718 -0.7472 1.3126 -6.529 -5.0813 -6.7523 -4.093 -5.8522 -4.4582 -2.6942 -2.0589 -1.9889 -0.0961 -0.1213 3.6403 4.633 2.1969 4.9267 5.2622 1.016 5.8495 4.2658 6.1852 6.4787 -6.7636 -7.2163 -4.9098 -4.9395 -6.5443 -7.8022 -5.8653 -6.2521 -0.1252 0.2792 -0.7534 1.7484 3.8299 3.7687 5.0422 0.6293 1.6562 1.6274 6.0897 4.4543 3.1884 4.6561 6.6745 7.1971 -1.993 -3.3145 1.6948 2.843 -0.0957 -0.9996 -2.0113 1.0054 1.5019 -0.3089 0.3939 -1.4362 -0.9373 0.5368 -0.6813 1.789 -2.0555 2.8768 -1.4692 -0.4863 -1.0856 -0.4632 0.4097 2.5623 0.4559 -1.4126 1.3288 1.352 0.8481 1.7747 2.3043 1.9263 -0.1437 -0.6133 -2.2746 -1.7998 -0.2188 3.2115 3.664 -2.7766 -2.4752 -1.5447 0.4065 2.1951 1.7742 3.4503 0.4882 -2.4508 -1.2346 -1.2991 2.0271 2.068 -0.1482 1.8153 0.8818 -0.5363 -0.2782 0.2688 0.9588 -0.3699 -0.5088 -1.1325 -0.3149 -0.6023 -0.3836 -0.0705 0.0415 0.045 0.9656 1.0786 0.6414 0.0791 0.3706 -1.2843 0.9434 2.027 -1.7835 -2.2289 0.4442 -0.9192 0.6908 -0.7394 0.2175 -1.5104 -2.1976 -1.0556 -1.3081 0.3524 0.0734 0.1155 1.5036 1.4686 0.2497 1.7293 2.0076 2.9834 1.6211 2.2108 -2.8429 -1.9378 -2.2826 -3.2469 1.1169 -1.3077 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018F3A4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.5651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18115317674712976654 10692045 39 11746933166068742077 108634 29 18412552024646546842 10906281 52 18339369565694234915 11578080 2 17461136779159313933 11607047 141 15143192523579948033 12516196 113 18060699498300043709 12788726 201 18342179921387732880 13402501 40 18270956955528346760 1361 2 17703787059204607710 13617811 41 18113610201395307133 13782708 43 15554439674544521111 14767858 380 18334570257262560359 14787075 74 18410008814858291059 14790565 3 17478614512525686753 14931854 50 18410297995402054260 15183329 4 18040435499100495813 15575132 122 18188206503483217965 16067689 134 17983868787206768353 16994733 274 16515680014494492277 17492 54 18334577940499772835 17909252 39 17630891491562886438 1813 80 13758069689008327362 18608769 82 18187931746263074347 19319366 153 18114733846338986867 20511986 3 17894899724694797486 20642791 35 18342444972515024537 21049683 271 18260828233481815029 221357 26 18202846552362499720 23352939 185 18060137648021501897 23559900 14 18339635754423610889 24771750 20 17979359985898754708 3004659 81 18409449215333327628 335352 9 18412818094066197021 3472631 163 18186809118946900198 34797466 226 17989209269705447398 4093350 32 16630519683199409352 4258327 124 16806469044271543446 4340502 62 12685088176892329890 437815 12 17775566459589573897 44249763 50 17986941033289647690 469060 322 17534092854015886826 513202 73 13901922071881681227 53794403 172 18117843415809910668 5486654 2 18335138704309838063 550186 72 18260546672189650997 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.36 17.13 3.14 1.58 3.2 0.19 -0.06 3.26 -8.43 -1.12 1.62 1.77 -0.2 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.275 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 173 141 178 101 37 144 184 185 170 88 5 107 16 48 116 67 55 138 121 161 86 150 100 106 49 137 162 99 142 84 179 187 154 128 51 29 87 75 73 118 69 85 160 127 27 163 22 79 164 89 145 68 131 19 176 123 23 60 61 24 129 119 103 172 186 28 114 70 71 80 153 183 126 31 74 157 149 82 21 98 134 120 151 56 140 158 53 124 96 152 63 135 72 155 108 102 188 168 6 115 147 146 30 36 25 38 133 148 91 78 54 180 136 92 44 41 64 130 113 174 43 139 20 62 167 169 65 32 15 58 105 59 143 39 125 165 104 35 11 52 33 122 66 46 112 159 182 50 34 26 156 117 2 166 109 111 76 42 3 7 40 90 95 47 93 12 77 9 94 18 81 171 132 110 181 57 14 83 10 97 13 17 45 8 4 177 175 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 19 0.2 2 -0.38 20 -0.14 21 0.57 22 -0.14 23 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 -0.43 37 0.37 4 -0.57 40 0.37 43 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 20 22 23 25 27 28 rings 6 8 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 11