5328940 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 17 17 8 8 8 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 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 24 25 26 26 27 28 28 29 29 30 30 30 31 32 34 34 36 36 36 31 35 18 19 20 30 32 36 11 12 15 13 14 17 25 28 56 23 27 33 13 37 38 14 39 40 41 42 43 44 16 45 46 18 47 48 49 50 51 52 53 20 22 24 23 24 25 23 54 55 26 27 33 57 29 31 32 58 59 60 61 34 35 35 62 63 64 65 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 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 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 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 -3.4272 -6.4494 3.1741 2.2602 -5.5008 5.8664 6.9437 -2.8012 -1.3104 -5.74 6.1009 6.8117 5.9989 6.7112 5.9646 5.2262 6.8436 3.7454 1.8327 1.3812 -0.9064 0.9169 -0.4553 0.0144 -2.2876 -3.1713 -2.6359 -3.6648 -4.1656 1.7106 -4.0248 -5.0265 -4.589 -4.8856 -5.3865 -5.0743 5.347 7.0855 7.8432 6.598 4.9682 6.224 7.4644 5.7263 5.5181 7.0102 5.6694 5.3294 7.0625 7.5814 5.8484 3.2531 3.5904 1.2892 -0.3721 -2.3546 -3.2661 -3.8192 2.5525 1.0984 1.1738 -5.1668 -5.4106 -3.9946 -5.5596 -2.3178 -3.9339 2.1538 -0.2777 -1.3906 -0.0243 -2.7069 0.0769 3.7073 2.0607 -0.7349 -0.4795 -2.2508 -1.9955 1.4213 2.1546 -4.1523 1.8001 1.919 0.7037 1.4899 2.915 2.7262 0.4878 1.2993 2.3084 3.4832 -0.8837 -0.6788 -1.4937 -2.0259 -1.6163 2.1718 -2.9635 -2.7586 -0.1941 -0.4384 -0.4803 -0.2151 -0.0075 -2.5185 -2.7409 -2.2966 -2.2478 1.7129 1.7527 1.9614 3.2314 -4.6803 -4.4944 -4.4573 2.3701 0.7342 3.8617 -0.451 -0.2216 4.3163 0.1829 -2.1572 -2.0031 -1.3354 -3.8548 0.7011 -0.1958 -0.1724 2.9379 -1.1946 0.0733 1.0724 -2.4856 -0.2385 -0.203 1.1756 -0.3234 0.5366 1.0245 -1.2653 0.824 -1.4659 -0.0469 -1.1619 -0.3952 -1.1787 0.2296 0.7291 0.5296 -0.1184 0.0216 0.8795 0.6707 0.3161 -0.1719 0.6286 -0.6571 1.5769 1.3435 -1.2276 0.4377 0.7729 -0.5127 -3.1332 1.764 1.4395 -0.9949 -2.2301 0.5541 1.779 -2.2041 -1.8821 0.9126 -0.0042 -2.1439 -0.9767 0.5395 -1.1294 -0.7386 -1.9762 -1.3823 -0.5076 1.2578 2.0381 -0.4699 -1.2109 1.8012 0.8249 2.5185 1.33 -2.5988 -3.3186 -4.1148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051502C00000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.1319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.011 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18411701002151036036 10693767 8 18268143339142248782 11227688 84 18335425694340964313 117089 54 18337681900723244442 12013929 29 7925916989479910102 12422481 6 17632865196427710654 13583140 156 14260813701771212089 1361 4 18411703197248232028 13782708 43 17846776330103924810 14118638 360 18341337781839631404 14211702 104 18411141342379621602 14340393 91 18408597067951458891 14347332 77 18411983576502152680 14931854 50 17969204794332254627 15001296 14 18113900472886610856 15183329 4 17822289106858087728 18603816 31 17488727992355049741 19958102 18 18040150725820659180 21585483 132 18335128762199760442 21599406 157 17167871902093055542 21781055 127 17486778476877607329 23536364 44 18187077403910109397 23559900 14 18335695100555090529 23569914 152 18049697673388577517 2748736 6 8358264700773952542 50009960 94 18189321400401792634 513202 73 18413393154888447815 7970288 3 18195810897357047967 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.09 20.48 5.19 1.94 23.87 1.09 0.52 19.75 7.7 -1.26 0.38 -2.67 1.35 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1485.759 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 16 104 84 57 51 59 8 89 74 72 43 39 97 20 23 73 30 82 41 102 79 31 70 71 48 49 77 10 29 21 46 95 28 45 33 101 61 88 32 60 25 85 66 19 65 100 55 24 26 4 91 93 27 96 107 56 78 86 98 35 9 11 53 22 81 5 15 94 6 105 67 92 54 50 99 68 38 106 2 69 47 44 103 12 76 37 90 18 64 83 42 1 63 3 52 87 14 40 80 13 75 62 17 36 34 58 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.56 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 17 0.27 18 0.28 19 0.08 2 -0.18 20 0.08 22 -0.15 23 0.31 24 -0.15 25 0.1 26 0.07 27 0.16 28 0.1 29 -0.15 3 -0.36 30 0.28 31 0.18 32 0.08 33 0.48 34 -0.15 35 0.18 36 0.28 4 -0.36 5 -0.36 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 6 -0.81 62 0.15 7 -0.81 8 -0.6 9 -0.62 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 13 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 1 8 donor 1 9 acceptor 6 19 20 21 22 23 24 rings 6 28 29 31 32 34 35 rings 6 6 7 11 12 13 14 rings 6 9 21 23 25 26 27 rings 36 0 0 0 0 0 0 0 1 3