52239274 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 7 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 23 25 25 25 26 26 26 8 9 18 25 20 26 11 8 10 24 8 11 24 27 10 13 14 15 16 17 19 21 28 22 29 16 30 31 18 32 20 23 33 23 22 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 3 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 7 8 11 24 27 1 1 15 11 30 16 31 12 2 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 2.7245 -3.6271 -6.0761 0.9388 3.1651 4.0877 2.2096 2.7144 3.3912 3.5571 0.9595 -2.6057 3.7424 4.0936 -0.2378 -1.3766 -2.5403 -3.7037 -3.8346 -4.9326 4.271 4.4452 -4.998 3.2556 -2.3331 -7.2902 1.8885 3.6092 4.2339 -0.1354 -1.4405 -1.5708 -3.9033 4.5493 4.8578 -5.9163 -1.9002 -1.6674 -2.4614 -7.282 -7.5214 -8.0962 0.4507 2.2834 1.2144 -3.3985 -0.3635 -3.939 -2.091 -0.7356 1.5865 0.9663 -2.4665 -1.0324 2.9296 1.7191 -1.5943 -1.8329 0.2619 1.0203 -1.5685 0.4842 3.6521 3.0567 -0.8103 -3.1405 2.756 0.592 -2.1545 3.401 1.264 -0.8057 -2.663 0.6648 -2.5763 4.6931 3.6344 -1.2914 2.1612 2.8314 3.772 0.3683 -0.2891 1.314 1.7191 0.8074 0.0407 -0.8274 -0.6882 0.5036 0.7964 0.487 0.6063 -0.6357 -0.0255 -0.3441 0.8172 -1.7028 0.1832 -0.4819 0.1717 0.3025 -0.729 -0.0822 -0.2554 -1.4998 -0.5978 0.634 1.1766 -0.3757 1.8466 1.786 -2.6791 0.9177 -1.1813 0.4347 -1.1317 -0.1134 -2.3224 -0.9164 1.9883 0.3099 1.5645 -1.4479 0.2327 -0.2081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031D1BAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.1936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18335998493551103534 10498660 4 18269839868398490560 10670039 82 18339085998757403284 10906281 52 18059585642673346167 10937287 8 18120094133391245366 11720765 8 17846230921482951028 12166972 35 18199463255935965522 13533116 47 18409448059981330365 13560911 43 18189331273370413752 13590594 115 17974572399381695002 13617811 41 18340194281120354561 13878862 14 18116690981515063621 13965767 371 17896864634189818092 14114211 68 18263100940468329276 14251764 75 18190466154101935852 14528608 73 18342173397416805951 14537116 161 17131835357348897457 14739800 52 18200861981071525528 14840074 17 18041002886071930869 14848178 96 18337109063706894340 14849402 71 18334576815857060162 14931854 50 18200603586943803292 15198563 99 17334215022862368119 15342168 16 18334572481812896671 20567600 9 18409457985640221788 21133410 127 18040710381371739628 21133410 221 16190840603985254592 21315764 268 18262512577530670551 23559900 14 18341041913778840963 245318 6 18115316694753889236 34797466 226 15482377751591099467 397830 11 17968390004955793747 474 4 18260266347767718267 5312544 6 18410292514474995521 5895379 119 17772196314631753338 6086070 43 17608912206641276367 67856867 119 18410848850237297051 7288768 16 17823975838877676906 7808743 9 18050282867267962656 9849439 229 18196078053007388976 9981440 41 18192145125948616330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.35 14.05 4.73 1.24 18.95 1.46 -0.02 -8.81 -2.3 -6.92 0.21 -1.27 -0.56 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.291 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.4 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 60 83 15 29 14 79 12 31 11 59 92 89 33 107 51 106 34 55 58 25 61 32 62 10 37 71 50 21 8 96 27 72 85 47 3 105 68 38 6 18 86 45 48 13 22 43 93 99 80 82 5 57 87 108 64 63 104 76 2 39 4 41 103 88 73 26 20 98 81 65 17 9 54 97 53 70 90 102 7 75 19 95 52 67 30 40 16 77 94 42 91 84 66 24 46 69 101 74 28 23 44 49 36 78 100 56 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.23 11 0.49 12 0.03 13 -0.15 14 -0.15 15 -0.14 16 -0.18 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.36 25 0.28 26 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.56 7 0.44 8 0.2 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 5 8 9 10 rings 6 12 17 18 19 20 23 rings 6 9 10 13 14 21 22 rings 26 1 1 0 1 1 0 0 1 3