60823 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 76 9 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 34 34 36 37 37 38 38 39 39 40 40 41 33 16 61 22 67 23 35 73 35 9 10 11 23 34 64 12 14 13 42 43 15 18 19 20 44 16 45 46 15 23 21 17 47 22 48 49 25 26 50 51 52 53 54 55 27 28 24 56 35 57 58 29 59 30 60 31 62 32 63 33 65 33 66 36 68 36 69 37 38 70 39 71 40 72 41 74 41 75 76 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 16 2 17 13 47 2 1 22 3 24 17 56 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 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 76 4.2325 3.3901 5.8234 -4.0484 5.9513 5.7344 0.3212 -3.4511 -0.8535 1.5803 0.1278 -0.9533 2.4473 -1.8115 -1.1907 3.7416 4.5791 1.1949 -1.3241 -1.9352 -1.7591 5.0315 -3.1792 5.8126 1.9989 1.417 -2.3259 -1.7439 3.0251 2.4429 -2.8777 -2.2957 3.2469 -4.6784 5.8309 -2.8626 -5.8255 -4.7392 -7.0333 -5.9471 -7.094 2.1382 1.3708 0.0077 1.8521 2.6842 4.3434 5.4691 4.0142 -0.6944 -1.1783 -2.3703 -1.8631 -1.702 -2.9745 4.1475 6.8506 5.3309 1.8373 0.7989 4.2168 -2.3461 -1.3066 -2.6662 3.6513 2.6161 5.244 -3.3191 -2.2842 -3.2921 -5.8624 -3.8528 5.9549 -7.9272 -5.9946 -8.0344 4.8495 -2.4373 -0.9362 -0.0236 -3.822 -1.596 0.0758 -1.1575 -0.625 -0.3344 1.21 -1.9004 -1.2165 0.0728 1.2338 -1.712 -2.6487 2.1553 -3.0999 -1.832 2.2833 -2.1044 -0.3427 -3.1249 2.0028 3.2178 3.4003 2.1847 2.9131 4.128 4.4186 3.2032 3.9758 -1.7492 -2.7456 4.32 -1.5489 -2.5312 -2.1307 -3.1129 -2.9125 0.5731 -0.8002 -2.1843 -2.0869 -0.6643 -0.8508 -2.9413 -3.578 -3.1286 -4.0399 -3.0713 -2.7437 -0.9798 -1.738 -1.8 -3.2027 -4.1061 1.1817 3.3503 -2.6972 3.4925 1.3204 -1.3612 2.7948 4.9554 -0.2436 5.2883 3.1265 5.1128 -0.9592 -2.6952 -3.5647 -1.9757 -3.7218 -3.3656 -0.2414 3.0602 -0.1694 1.5867 -3.4785 -3.0713 1.5166 -0.3628 1.5997 2.1283 0.7719 2.3428 1.2192 0.8978 0.3742 1.8781 0.9881 0.5088 1.4405 3.5352 -0.4268 -0.3741 0.7529 -1.2008 -0.6208 1.3848 0.1871 -1.8182 -0.8744 1.1313 -0.5902 -2.5955 0.0018 -0.7544 -2.6619 -1.9814 0.0136 -1.9079 -0.3717 -2.2932 -1.525 2.3855 3.0947 2.7778 0.9138 0.305 2.1898 1.5624 0.8346 0.5448 1.9847 1.1264 4.1386 4.1827 3.2088 -0.9464 -0.8609 -1.1198 -1.3152 2.2697 3.5013 1.2706 -2.3125 -0.9788 -1.7537 1.8131 0.1902 -0.1123 -3.6788 -2.5867 0.9179 -2.5153 -4.4251 0.2256 -3.1913 -1.825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED9700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.0945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.181 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17823678923709516393 11513181 2 18336258037712942813 11607047 141 17988369260376404795 13690498 29 18336265639546249471 13692115 46 17840606802577324413 13911987 19 17537733092276708616 14068700 675 18262498335044700595 14556957 393 17749111037156787151 19311894 1 18048864204730262433 20028762 73 17040936823487597906 20775438 99 18049703411376278827 21703447 108 18336815494086928168 24771750 20 16594497676908946909 4066623 53 18188193399406037989 44344687 77 18263379129921938643 6700243 42 18129098918706139022 70251023 43 18262219080882664851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 797.18 14.84 7.09 3.19 2.29 6.64 0.69 -19.66 11.97 -2.93 3.16 -2.27 -3.09 2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1710.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 442.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 20 14 10 15 23 25 5 3 18 21 24 6 19 7 9 13 4 11 16 17 8 12 22 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.19 10 0.26 11 -0.2 12 0.18 14 -0.09 15 -0.05 16 0.28 18 0.05 2 -0.68 21 0.05 22 0.28 23 0.72 24 0.06 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 0.12 35 0.66 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.65 59 0.15 6 -0.57 60 0.15 61 0.4 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.4 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.5 74 0.15 75 0.15 76 0.15 8 -0.55 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 12 19 20 hydrophobe 3 5 6 35 anion 5 7 9 11 14 15 rings 6 18 25 26 29 30 33 rings 6 21 27 28 31 32 36 rings 6 34 37 38 39 40 41 rings 41 2 2 0 0 0 0 0 1 2