663437 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 8 8 8 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 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 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 30 31 31 31 9 15 17 23 16 19 28 31 32 10 11 16 32 53 54 11 12 33 13 18 34 35 36 14 37 38 17 19 15 39 40 41 42 17 21 22 20 23 26 24 43 25 44 27 28 45 28 46 29 47 30 48 30 49 50 32 51 52 1 1 1 1 2 2 1 1 2 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 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 9 1 11 12 33 3 1 10 7 13 18 34 3 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 -1.2785 -3.416 -2.1592 -1.4946 4.5161 7.2027 -0.6932 7.3042 0.0743 -0.5236 0.1489 0.9191 -1.6463 0.1966 -1.2517 -1.7502 -2.3386 0.8075 -2.0599 -3.2172 1.6662 1.1966 -3.8356 2.9121 2.4424 -3.6918 -4.9272 3.3002 -4.7842 -5.3998 5.1398 6.6409 0.3669 -0.7148 1.1764 -0.1861 0.8874 1.9657 0.4652 0.4104 -1.8835 -1.6638 1.3774 0.5494 3.5762 2.6955 -3.2281 -5.413 -5.1578 -6.2497 4.8449 4.8893 8.318 6.8137 -4.2637 0.5942 -1.7984 1.601 1.7664 1.7647 -1.6573 2.1547 -3.8049 -0.7699 -2.8109 -5.0475 0.1814 -6.0583 -5.6766 -1.278 -0.0786 -0.1001 1.3149 2.0826 -0.2583 0.6863 1.6835 0.3691 1.3138 3.1952 2.3972 1.155 3.906 3.5086 1.9785 1.9495 -3.3382 -1.339 -2.4646 -3.2807 -5.3642 -4.9065 -5.9144 -7.096 -5.9094 -6.1789 -0.8682 0.8283 0.2415 1.938 3.5214 2.0956 4.7724 4.067 2.9585 1.1871 2.1613 2.3062 -0.4068 1.3489 2.4951 -2.1407 -0.5194 -0.4952 0.6433 1.7705 -0.2464 -0.5062 0.8962 -0.0248 -0.2602 -0.8795 -0.6586 1.4714 0.8514 -0.5091 -1.0956 -0.5788 -1.5975 0.5758 0.6161 -1.6011 0.5723 -1.2766 1.11 -0.5161 -0.7769 0.4118 0.7463 0.5804 -1.1945 -1.4226 1.0479 1.828 1.0248 -0.309 -1.9328 -0.6107 -1.5204 0.2229 -2.4494 1.437 -2.4515 1.4242 -2.2031 2.0338 -1.3154 0.7938 1.1376 1.4647 1.8085 2.6463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A1F8D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18338807718845606672 10319688 45 17835239326477317694 10319688 77 17403451270163239302 10930396 42 17909531097840278338 1100329 8 16535397259661742125 11297750 10 17554883643791803162 11720765 8 17402610745141942381 11763715 3 17325783963789826228 12988421 55 18270414831491652897 13004483 165 17760094307856676427 13757389 114 17903391377660829447 13955234 65 18050294661269061579 15230672 131 18335707123096784742 15324884 4 17977143186026479607 15420108 30 18335692841459918514 15927050 60 18412544310595964478 16114785 44 18342174522545380103 17980427 26 18126274255721321877 18393751 57 18409453604753091089 18470217 77 17765974470604548256 19319366 153 18200305499033201869 20505436 4 17846211112804008381 21033648 29 18411991260510232636 21120745 212 17616548688241792188 21133410 32 14834976568882427228 21304303 282 18341599469158211471 21756936 100 18409722980585317892 23559900 14 17245850147519885781 23929065 36 17982433087033703922 25019877 29 18410018745212992117 255183 313 18124897873754923131 283562 15 18341886455216032359 3380486 145 17470738070842763273 5265222 85 17972917780558915798 6371380 46 18340496548175442534 6695519 79 18126595395422683219 6700243 42 17477529681211433268 77188 2 17186436287827798486 9896288 288 18261960764148470962 9981440 41 18409451375411227329 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.37 12.06 7.62 1.61 14.93 16.49 -0.16 -24.2 -2.98 0.54 1.32 -0.25 -0.24 1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1358.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 50 37 38 26 47 46 31 35 48 18 20 39 15 22 40 24 52 51 19 27 49 2 34 33 7 36 41 23 45 21 6 43 9 5 8 17 28 13 30 42 29 10 32 25 12 3 14 11 4 16 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.56 10 0.58 11 0.3 13 -0.12 15 0.28 16 0.62 17 0.09 18 -0.14 19 0.47 2 -0.16 20 0.09 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.34 32 0.57 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 53 0.37 54 0.37 6 -0.57 7 -0.66 8 -0.8 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 9 12 14 15 rings 5 7 10 13 16 17 rings 6 18 21 22 24 25 28 rings 6 2 13 17 19 20 23 rings 6 20 23 26 27 29 30 rings 32 2 0 2 0 0 0 0 1 2