5282347 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 3 8 14 55 4 5 9 6 32 33 10 34 35 7 36 37 8 11 12 38 39 40 15 41 42 14 16 13 17 14 19 18 43 44 45 46 47 48 49 20 21 50 51 52 22 53 54 56 57 58 23 59 60 24 61 25 27 26 62 63 28 64 65 66 67 68 29 69 30 31 70 71 72 73 74 75 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 4 5 9 1 1 15 10 43 18 20 21 1 1 23 22 61 24 25 27 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1.534 4.3955 0.2879 0.3509 -0.8441 0.7202 1.8699 2.1991 0.063 -2.2083 2.6103 3.2763 4.0139 3.6789 -3.3038 2.2653 3.6369 -4.4694 5.1637 -5.5499 -4.7942 -5.4711 -4.2383 -3.2741 -2.076 -0.7583 -3.3578 0.4145 1.0302 0.6162 2.2186 -0.5611 1.1462 -0.667 -0.8365 -0.1374 0.9777 -0.7829 -0.088 0.9535 -2.2041 -2.4413 -3.1432 1.1869 2.5872 2.7346 3.6702 2.9164 4.6065 5.5135 6.0386 4.8911 -6.5367 -5.494 4.9236 -4.6918 -5.8286 -4.1771 -5.5732 -6.3407 -4.142 -2.0877 -2.1556 -0.7683 -0.6247 -2.8161 -4.3808 -2.908 0.7929 0.4347 -0.2996 1.4085 3.0797 1.9918 2.5133 -2.3085 1.3375 -2.8377 -3.1386 -1.8651 -1.8972 -1.1866 -1.4233 -4.1538 -2.4037 -0.2467 -0.7537 0.1706 0.427 -1.4298 0.0572 -1.022 -1.2393 0.8927 -0.2674 -2.0621 1.0957 1.8733 2.3245 3.1286 2.4022 2.0669 3.2033 3.105 2.1795 3.9712 -3.5965 -3.8812 -0.8806 -1.6835 -1.2179 -2.2173 -4.7316 -3.9729 -4.7903 -2.585 -3.3404 -0.8405 0.2087 -0.7645 0.9748 -0.0886 -1.6599 -1.5279 0.457 0.8714 1.934 -0.7117 -0.1182 1.9054 -1.4496 -2.4201 -2.9557 0.9438 1.6911 2.0987 4.1016 3.3449 1.4062 2.2352 2.8404 2.097 1.0994 3.9309 2.7493 1.6248 1.4508 3.3495 4.6269 4.6047 -1.0673 1.9375 -0.5762 0.93 -0.9403 1.7296 1.0792 -0.2607 -1.335 -0.5027 1.809 -0.8483 -0.1102 1.2172 -0.8368 3.2345 -2.2765 -0.1879 -0.7381 -0.6128 1.0334 0.0857 -0.2852 0.5401 0.0908 0.369 2.0215 -0.1224 -1.3159 -2.4247 -1.6364 1.3241 1.0949 -0.493 -2.0242 1.796 2.7455 -0.9515 -2.4055 -1.2606 0.5728 -1.0177 -1.7392 3.3519 3.8825 3.603 -2.8493 -2.7974 -2.3355 -1.6766 -0.0778 -0.937 -0.4329 -1.6998 1.3552 1.9351 0.982 1.1515 1.1633 -0.2199 -1.3464 0.5991 -0.9826 -0.0845 1.4451 2.5779 2.4055 2.2661 0.5944 -3.3422 -2.2059 -2.6228 -1.9005 -2.4835 -0.7933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509A2B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18340484457230353267 10670039 82 18411981351619383734 11513181 2 18131631205358359862 12978246 48 18338238270991690949 13122387 1 18051410661329196773 14117953 113 17616243694377739445 14840074 17 18260835873474598197 15001296 14 18262241131097504181 15210252 30 18334863805070255484 15297060 5 18202291272814468081 15975801 100 18115306666707119620 1601671 61 18408600370390880383 161222 10 18266760029039446741 17977149 70 18125455107143198870 20764821 26 18339371876233484101 21033648 29 18059846303073229995 21315764 371 18273494550533921209 22121540 332 17703496797179003536 3052486 1 18408885131291625544 338550 245 18263926707886772517 42626532 9 17972629648014053131 463206 1 18335712662834612609 469060 322 17676202468199758469 5895379 119 18268430324957145726 6287921 2 18054235319280069089 6442390 28 18272644628377504606 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.23 10.08 5.13 2.27 7.78 0.98 -0.91 1.73 -0.6 0.94 1.86 -2.18 0.28 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 96 60 89 61 65 14 45 59 26 90 118 63 41 107 75 10 121 28 85 15 119 48 2 100 3 94 19 79 43 92 32 81 83 69 102 30 6 17 70 24 112 88 101 108 7 68 84 120 23 93 37 66 38 20 64 57 91 5 109 95 67 98 105 44 80 71 117 27 33 115 110 13 22 78 113 40 82 11 50 114 77 111 46 25 86 8 39 9 104 34 103 52 62 99 21 18 106 42 116 12 97 4 74 72 49 54 51 87 122 16 76 29 36 35 73 47 53 31 55 56 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.08 15 -0.29 16 0.14 17 0.14 18 -0.28 19 0.14 2 -0.53 20 0.14 21 0.14 22 0.14 23 -0.29 24 -0.28 25 0.14 26 0.14 27 0.14 28 -0.29 29 -0.28 3 0.28 30 0.14 31 0.14 43 0.15 55 0.45 6 0.14 61 0.15 69 0.15 7 -0.14 8 0.08 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 9 1 1 acceptor 1 2 donor 1 21 hydrophobe 1 27 hydrophobe 3 29 30 31 hydrophobe 4 18 20 22 23 hydrophobe 4 24 25 26 28 hydrophobe 6 1 3 4 6 7 8 rings 6 7 8 11 12 13 14 rings 31 1 1 0 2 2 0 0 1 9