9119796 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 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 15 23 10 12 19 24 8 9 11 10 13 34 12 14 35 10 25 26 12 27 28 29 30 31 15 32 33 16 17 18 19 36 20 37 22 38 21 21 39 40 23 41 42 43 44 45 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 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 -4.7012 -2.9832 0.8403 6.3165 -0.9679 -3.8291 2.3237 -1.6029 0.4581 -2.863 -1.6253 1.2068 -5.1162 3.2738 -5.0346 4.3399 3.1441 -5.231 5.2761 4.0804 5.1463 -5.0034 -4.6844 7.2364 -0.9776 -1.8111 0.888 0.6257 -1.5384 -1.1858 -2.6888 -5.8439 -5.4198 -3.6256 2.499 4.4477 2.3474 -5.5034 3.9794 5.8366 -5.0641 -4.4327 6.7513 7.7552 7.998 -2.019 1.3418 1.32 -1.2177 2.733 0.7258 1.3119 1.6304 2.8052 1.2364 4.0017 1.7274 0.2487 0.3298 -1.22 0.0367 -0.345 -1.9697 -0.9312 -1.313 -1.6061 -3.3159 -3.293 -2.2182 0.7283 1.8785 3.7557 2.7355 4.254 4.8189 3.9757 0.4388 0.7993 0.651 1.7569 0.5587 -0.1748 -1.5948 -1.8388 -2.3687 -4.1931 -4.0561 -3.1953 -1.9176 -2.3172 1.1687 -1.2136 -1.4957 1.2725 0.0404 0.8598 0.3241 0.7479 0.367 0.005 0.3625 -0.398 0.4068 -0.0444 0.1216 0.8061 -1.2582 -1.0149 0.4427 -1.6217 -0.7711 -0.642 0.6957 0.8387 0.7478 1.7958 0.0252 1.4487 1.4258 -0.2205 0.1009 1.2017 -0.4894 1.8523 1.2224 1.7541 -1.9685 -1.9911 -2.5668 -1.1152 -1.2698 1.4175 0.7398 -0.0779 1.619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 008B283400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.1127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17344370877451301881 10571361 74 18043519526475458898 11088757 655 18339071683483498218 11135609 201 9007062400710304789 11796584 16 18337387132579691624 11963148 33 18122900095581456562 12107183 9 18199770149536533817 12422481 6 17346609568634012823 12643181 29 18335977576395726565 13885169 86 11023816310300460314 13944108 23 8283721166506242119 14251751 18 18409166644938924559 14344974 204 18341328895421070510 14347329 18 9079115544587263582 14429380 30 18336829783274173970 14848178 5 18338796835873147839 14848178 96 8357721550798743589 14866123 147 18412270502604862609 15163728 17 8718560423442968953 15183329 4 13984661421557538908 15352361 1 18412548742806144877 15510800 12 18272652324711233255 15728490 51 18408882963103384938 17138139 8 17894909646385886394 17780758 139 17988645173138449393 20028762 73 18412824690297966166 20567600 70 18411138073529837744 20843269 155 18408600357864934562 21401589 2 10880001280883461589 21585480 29 17487598943926150062 229767 44 17917706937266329151 23428019 142 17603310366533173371 23559900 14 18267858575217485305 23569914 152 12687021046031712418 25122255 55 18413110567351683639 270888 7 9655306933948480547 2748736 6 9655302492535896523 2838139 119 8214140716415040340 312425 54 17774450360417916099 316301 35 18339360884794852129 44062 13 18334576850374839773 463206 1 18334583485804062699 5104073 3 17987809630401236849 559249 180 18410575077149362753 6431902 208 18411695491365279175 7970288 3 18410291406410798226 88748 71 18193003827708384843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.49 17.34 4.32 1.26 10.27 1.05 -0.25 -19.73 3.25 -5.16 0.35 0.71 -0.42 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 947.541 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 24 47 49 7 5 12 42 56 19 26 43 35 50 59 63 23 45 15 25 48 8 40 62 30 11 10 61 20 27 31 4 1 46 57 37 55 13 58 32 17 41 33 9 21 22 34 54 51 44 60 39 52 18 14 3 36 53 38 29 6 16 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.28 10 0.57 11 0.27 12 0.57 13 0.48 14 0.12 15 -0.04 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 0.28 3 -0.57 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.81 6 -0.73 7 -0.55 8 0.33 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 1 15 18 22 23 rings 6 14 16 17 19 20 21 rings 24 0 0 0 0 0 0 0 1 4