42628507 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 8 7 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 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 19 20 22 22 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 32 33 33 34 34 32 10 16 17 11 18 45 18 19 18 21 19 22 23 20 23 21 26 54 29 32 65 12 13 35 14 15 36 14 37 38 15 39 40 41 42 43 44 46 47 48 49 50 51 20 21 24 25 52 53 55 56 57 58 59 60 27 28 29 61 30 62 31 31 63 64 33 34 66 67 68 2 1 1 1 1 1 1 1 2 2 1 1 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 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 -5.7937 -1.338 1.0288 3.051 0.9737 4.9358 3.8906 0.8916 -3.7766 -1.4881 -0.4011 -1.0729 -0.6612 -1.1602 -0.7607 -2.1753 -1.678 1.7215 3.6177 2.9868 1.6127 6.0135 5.0498 7.057 6.6663 -0.4747 -1.4504 -0.849 -2.8004 -2.199 -3.1748 -5.1685 -5.8697 -7.2042 -2.542 -0.6889 -1.7212 -0.049 0.3899 -1.0151 -0.8056 -2.2176 -1.79 -0.1167 1.5632 -2.1634 -1.7927 -3.2203 -1.7293 -2.646 -0.9013 5.58 5.9945 1.4853 7.5658 7.819 6.5906 7.1604 5.9201 7.4198 -1.1842 -0.0985 -2.4892 -4.1973 -3.4158 -5.2839 -7.7038 -7.8284 -2.7032 5.58 1.7326 0.758 -0.5226 -0.6361 -2.5837 -2.8531 -1.5615 4.2922 1.755 3.1456 4.2861 1.7914 2.9397 5.6288 6.6771 0.5982 -0.4015 -1.6213 -1.6578 0.322 -1.9603 -0.0612 0.5109 -3.1763 -2.2092 -4.4635 -2.5289 -4.7834 -3.8161 -1.6975 -0.4254 -0.3551 4.1393 0.8479 3.0784 3.301 4.5172 5.0327 1.0187 1.5714 2.8106 2.954 2.5902 6.6357 4.9811 5.3704 7.6253 6.5328 6.8433 1.2849 -2.4177 -3.6648 -0.9977 0.7203 -0.1914 -0.404 0.7902 1.3048 -1.2152 -5.2261 -5.786 -4.1402 -0.6507 0.4453 0.5754 -1.2002 -0.0727 0.6324 -0.916 -0.3571 -0.3923 0.2784 0.5683 0.1443 0.336 -0.0448 -1.1538 0.883 -1.3341 0.1757 -2.0538 1.8306 -0.2734 -0.5355 0.0088 0.1942 -0.0204 0.226 0.6094 -0.8261 1.5976 -0.0019 0.2396 -0.388 0.095 -0.5324 -0.2912 0.2423 0.582 0.5501 -0.3217 -1.7014 1.763 1.2472 -1.1198 -2.0531 0.8651 -0.0214 -2.4131 -2.9418 -0.9901 2.2658 2.6251 1.624 0.2763 -0.7673 -1.0265 -0.071 0.8706 0.2927 -0.5724 -0.916 -1.809 1.9425 2.3497 1.56 0.5796 -0.58 -0.8332 -0.4244 0.6129 0.8556 0.7988 0.2821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A759B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.7775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.18 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337952269916580906 10439779 11 17906448088510305056 10816530 23 17761777264890046073 10940486 97 18055070119009825007 1100329 8 18265900340196477567 12788726 201 18336000726074189102 13004483 165 18334852822686041491 13383665 225 18263662779006007180 14026016 164 18409174303187477587 14028597 1 17531228566412720258 14117953 113 18410860962461712775 14394314 77 18411984680735925017 15400415 2 17762054337752663440 15483637 11 17833835963409314283 15927050 60 17619911656498723255 16087824 20 18408605847254664221 19427546 62 17617094703218507020 21033648 29 17630315562086785690 21120745 212 18265629830456059364 21133410 38 17768532691235028713 21796203 349 17901706887519496625 22113638 7 18339082704691501871 23559900 14 17690552404934452315 23845131 108 17761204423547891420 24771293 8 17980472688419986136 653340 110 18267303127532323186 9777508 108 18267576923856627408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 653.99 13.53 9.25 1.17 8.9 13.42 -0.07 -8.09 3.89 -11.67 0.21 0.22 1.38 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 50 23 55 75 68 89 53 46 94 42 65 40 79 33 43 27 88 22 77 58 36 78 26 70 57 5 31 30 84 28 32 72 66 62 35 59 91 51 24 71 48 19 47 74 44 93 29 25 73 21 17 39 34 9 45 12 54 49 7 80 69 81 95 83 38 14 63 52 85 82 87 76 92 15 18 20 4 3 37 64 90 61 13 11 6 41 16 67 10 8 60 1 86 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.27 11 0.37 16 0.27 17 0.27 18 0.72 19 0.11 2 -0.81 20 0.23 21 0.41 22 0.26 23 0.04 26 0.1 27 -0.15 28 -0.15 29 0.12 3 -0.87 30 -0.15 31 -0.15 32 0.62 33 -0.14 34 -0.3 4 -0.57 45 0.4 5 -0.62 53 0.15 54 0.4 6 0.05 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.6 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 cation 1 3 donor 1 34 hydrophobe 1 8 cation 1 8 donor 1 9 donor 3 22 24 25 hydrophobe 3 6 7 23 cation 4 3 4 5 18 cation 5 6 7 19 20 23 rings 6 10 11 12 13 14 15 rings 6 26 27 28 29 30 31 rings 6 4 5 18 19 20 21 rings 34 0 0 0 0 0 0 0 1 18