2821973 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 9 9 9 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 7 -1 13 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 19 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 28 31 29 29 29 30 30 30 13 13 14 17 32 15 18 33 17 31 18 31 16 21 23 22 24 17 18 21 25 29 22 26 30 34 35 27 36 28 37 27 38 28 39 40 41 42 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -6.4456 -4.5389 -4.6043 6.4402 4.6013 4.53 -1.0959 1.0994 -2.4039 2.4084 -1.2024 1.2075 0.0019 -3.6754 3.6725 0.0023 -1.1736 1.1703 -5.0405 5.0394 -3.7829 3.7831 -4.8254 4.8304 -6.1905 6.1911 -6.083 6.0865 -5.1561 5.1517 0.0025 -2.4273 2.4285 -2.895 2.8945 -4.7559 4.7645 -7.1788 7.1784 -6.9784 6.9833 0.0025 -2.8413 -2.8981 -3.0628 -2.8462 -3.0858 -2.8755 3.0134 3.0174 1.6688 1.6722 0.3455 0.3471 2.6228 1.0654 1.0687 1.7003 1.225 1.2236 -0.9165 -0.9186 -0.32 -0.3195 1.8541 1.852 -0.1279 -0.1325 1.2575 1.2528 -2.3974 -2.3996 -0.0448 2.6714 2.6756 -0.9466 -0.9453 2.9346 2.9329 -0.5739 -0.5805 1.8717 1.8651 -0.7492 -0.3833 -1.4153 0.752 -0.3853 0.7394 -1.4238 -1.4447 -1.4422 0.1329 0.1356 1.6834 1.6847 -0.9827 0.0394 0.0443 0.1004 0.6552 0.6598 -0.1733 -0.1729 -0.0827 -0.0806 0.071 0.076 -0.1419 -0.1407 -0.0198 -0.0163 -0.3043 -0.3057 2.1411 -0.0336 -0.0257 -0.1213 -0.1204 0.1669 0.1731 -0.2112 -0.2111 0.005 0.0089 2.9638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B0F5500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.0853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.037 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18412547638841950496 10693767 8 18334005082025612331 11135609 99 18201436936028673518 11331351 85 18261116249172316437 11524674 6 16845290558207383293 117089 54 17975701898688474883 11796584 16 17917716807285089373 11991303 11 14418145031859548129 12422481 6 17846495911330863431 12633257 1 15769772506994807485 13533116 47 18272370846046235944 1361 2 18334577953959765330 1361 4 18341894091246086046 13782708 43 18131909360235380269 13911987 19 14418139496026510449 14211702 104 18342747324789963343 14251751 18 18272936050545913191 14347332 77 18043243536155387360 14461889 52 18270390715877799472 15183329 4 18408602556671529067 15352257 5 18343582945205865463 15361156 5 18114762442541998980 18603816 31 17631148850344982693 20567600 247 18272649094842974571 21641784 216 15936688159989525645 21781055 127 17702665420728483473 22393880 68 17968360343463630949 23379529 103 18119533382503752123 23559900 14 18271235106385389385 23569943 247 18044657486096048362 244849 19 17986363669215608728 24771293 8 18114740564037355892 2838139 119 11602821328056886067 3004659 81 18409730621785220698 33382 64 18202567310394106930 4046055 25 18408041801357673829 4073 2 18334861666097388336 439807 62 18342739650290196615 5081480 168 15864076511212647309 5326457 24 18341898501770790851 563151 248 18054533338877194705 5718773 13 18193555572219413538 6437827 68 18343582940921779055 7970288 3 17765428035201760983 999808 66 18114475534964091051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 557.68 18.29 3.8 1.21 0.03 2.45 0.31 12.02 -3.03 0 -1.35 0 -0.08 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 84 85 14 65 99 13 82 67 38 94 71 36 93 17 81 66 31 50 19 80 70 1 100 95 79 9 83 44 7 86 47 27 40 96 41 5 97 39 4 98 56 88 54 87 64 10 16 30 72 12 59 23 20 25 11 26 43 75 89 37 33 74 55 52 45 35 46 34 49 32 69 51 42 53 48 63 68 18 73 76 24 22 61 62 6 92 58 78 90 3 29 28 91 15 77 21 8 57 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.34 10 -0.6 11 -0.62 12 -0.62 13 0.91 14 0.1 15 0.1 16 0.13 17 0.41 18 0.41 19 -0.14 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 1.16 31 0.47 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.34 6 -0.34 7 -0.52 8 -0.52 9 -0.6 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 cation 1 10 donor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 3 11 12 31 cation 3 9 11 17 cation 6 11 12 16 17 18 31 rings 6 14 19 21 23 25 27 rings 6 15 20 22 24 26 28 rings 31 0 0 0 0 0 0 0 1 7