3405 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 8 8 8 8 8 8 7 7 7 7 7 7 7 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 20 20 21 21 21 22 22 23 23 24 25 26 28 28 30 19 47 17 19 27 49 27 31 14 17 38 20 21 43 26 28 29 32 48 29 30 31 32 32 50 51 15 19 33 16 34 35 27 36 37 18 22 23 24 25 26 39 40 24 41 25 42 44 45 30 29 31 46 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 14 7 15 19 33 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 7.8639 4.2499 5.8603 7.4689 8.2061 -6.589 4.7078 -1.6391 -4.7597 -7.6696 -5.4931 -8.2238 -9.7672 6.1315 6.8998 6.7887 3.8743 2.4338 6.5722 -0.2712 -2.5216 1.6279 1.8871 0.2754 0.5345 -3.9031 7.554 -5.9855 -6.368 -4.2629 -6.9554 -8.5271 6.3098 6.5545 7.9622 5.7378 7.1768 4.3379 -2.5901 -2.1646 2.0367 2.4712 -1.992 -0.3154 0.1186 -3.5795 8.1435 -7.9479 7.9783 -9.9937 -10.4937 2.1057 1.4582 1.7886 -3.5749 -2.6225 2.3275 0.913 0.0022 0.3856 -1.2894 -2.1638 0.9915 -0.5139 1.1265 -0.1291 -1.3355 1.0998 0.8124 1.685 0.2734 -0.4032 0.4195 0.9359 0.15 0.6664 -0.652 -2.5519 0.114 -1.1359 -1.9028 1.231 -0.2112 1.9158 -0.4326 0.1236 -1.6277 -1.0655 0.5365 0.377 -1.3173 0.314 1.2692 0.1134 -0.1518 0.773 -2.744 2.4821 -2.2032 -4.3595 -1.4485 0.1908 -1.3673 2.0864 -2.3845 -0.9839 0.9389 0.4909 -0.1208 0.1226 0.6113 -0.8254 -0.3085 -0.4182 -1.3412 -0.0566 0.3732 -0.5679 0.9732 0.751 -1.394 0.3336 1.1725 1.8196 -0.5263 1.611 -0.735 0.6336 -0.0934 0.1195 -0.3393 0.1822 0.0796 -0.8368 0.685 1.3705 0.4871 -0.6703 -1.5563 -0.9875 1.9411 1.6634 2.8212 -1.3789 -0.8219 2.4706 -1.7336 0.1943 -2.2289 -1.16 -0.6887 -1.6629 -1.4054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.714 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 67 14261341445439956118 11135609 127 18264772241989670292 11315181 36 18040435534414768993 11719270 70 17703792505313271294 12082328 90 18261394477363818239 12089408 11 18412263943983903897 12522641 33 18114187484735178396 13008946 282 15482090783182706090 13692114 37 14620790526870084900 15183329 4 18343305872406953969 15461852 350 18336826498726342775 15475509 8 17748831800142594252 1577012 14 16805876390371483435 1754908 1 11527947872240294823 17852330 31 10087638145202876668 195137 175 17967816076438586237 19841028 212 18270117908599512706 20105231 36 18341332293335878515 3711267 37 14996005428026192534 474113 269 17917430883102373390 59682541 35 11887952172698632847 6081469 158 18341609313586964317 6438161 24 18131627873001755754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.46 32.9 2.48 1.48 17.6 1.75 0.02 7.89 -12.36 -5.38 -0.58 -1.85 -0.53 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 43 52 26 89 65 32 62 2 76 19 53 88 35 20 56 45 59 30 63 80 74 55 50 58 77 87 48 24 82 71 78 15 84 40 33 70 69 54 14 34 75 18 9 38 57 41 3 81 22 7 72 21 73 85 23 28 17 66 47 31 27 13 86 51 37 46 44 83 61 25 60 90 39 42 49 4 64 67 68 6 5 11 79 8 29 36 12 16 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.65 10 -0.55 11 -0.62 12 -0.66 13 -0.85 14 0.36 16 0.06 17 0.54 18 0.09 19 0.66 2 -0.57 20 0.1 21 0.51 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.17 27 0.66 28 0.4 29 0.41 3 -0.57 30 0.16 31 0.69 32 0.55 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.5 48 0.4 49 0.5 5 -0.57 50 0.4 51 0.4 6 -0.57 7 -0.73 8 -0.87 9 -0.62 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 19 1 1 acceptor 1 10 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 3 1 3 19 anion 3 10 11 29 cation 3 4 5 27 anion 6 10 12 28 29 31 32 rings 6 18 20 22 23 24 25 rings 6 9 11 26 28 29 30 rings 32 1 0 1 0 0 0 0 1 27