51182166 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 16 18 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 10 15 11 17 6 11 37 12 17 41 7 9 29 8 30 31 10 32 33 34 35 36 13 12 38 39 14 40 15 42 43 17 20 21 19 22 23 24 25 22 44 23 45 46 47 26 48 27 49 28 50 28 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 6 4 7 9 29 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 52 2.8667 2.7917 0.7091 4.3107 0.7777 5.427 5.8776 4.7862 6.5805 4.2146 3.078 2.1211 4.7803 3.7114 2.5686 -1.2376 0.1691 -3.8791 -5.249 -2.0956 -1.7004 -3.4164 -3.0211 -6.2435 -5.5755 -7.5645 -6.8963 -7.8909 5.1263 6.2304 6.7363 3.9774 5.21 6.9292 6.268 7.4274 4.4533 2.352 2.2017 5.831 0.2568 3.7668 1.5219 -1.7552 -1.0575 -4.0725 -3.3643 -6.0063 -4.8126 -8.3389 -7.1507 -8.9194 1.8686 -0.6497 -1.3301 -1.6401 -2.106 -0.7611 -0.0378 0.8108 -1.5579 1.8844 -1.5097 -2.6037 2.9205 3.5838 2.9058 -1.0606 -1.4992 -0.2365 0.1906 -0.9781 -0.7311 -0.5661 -0.3191 -0.7512 1.5439 -0.3397 1.9555 1.0136 -0.0157 -0.7748 0.6041 0.1623 1.2955 -2.336 -2.0536 -0.905 -2.3963 -2.9649 -3.4344 3.1687 -2.2635 4.4477 3.0281 -1.2348 -0.751 -0.5081 -0.0591 -1.8101 2.2912 -1.0729 3.0092 1.3342 0.4373 -1.6456 1.7584 -0.1914 -0.4272 -0.4479 0.8321 1.5014 -1.0503 0.6102 -0.8164 -0.3929 -0.096 -0.7444 -0.3884 0.4795 0.6684 0.125 -0.0592 1.5763 -0.7945 1.3989 -0.9717 -0.3234 0.0274 -0.501 -0.1501 -0.4144 -1.1927 1.5654 0.5959 1.8593 2.3894 -0.3621 -1.9761 -1.2856 0.4718 0.6141 -1.1001 -0.1396 -1.283 -1.3907 -0.6255 2.576 -1.6693 2.2643 -1.9705 -0.3942 0.2326 -0.7067 -0.0827 -0.5526 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030CFA5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.1543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16950288442276034145 10673678 19 18131349743108184070 10763959 59 18408327679170630302 10811444 77 18409730685635158705 11456790 92 17895756184181380616 12107698 1 18340205189524084421 13617811 41 14620794907915710371 13685833 64 9151172056135293690 14117953 113 18342742906180816862 14429380 56 18338222830763474079 14556957 393 17131840828836455273 14681490 219 18342173341535440457 14725015 67 18334847287291004640 15003188 100 18412829083800992502 15183329 4 17060346249113115009 15419008 145 18190447282384928544 15439362 3 18339643473128499836 15537594 2 11458426868675749722 18335252 114 18340204098834571614 20157964 124 18342177777766476443 20554085 129 16950559965855932515 20715895 44 18412825798224565488 21033648 29 17894631504546331306 21150785 3 17632289056930571975 21298829 104 18271520996477567384 21475661 188 18261393381830471426 21641784 216 16200160872169006569 23576562 1 18267314290717010558 24893992 56 18334294266690269411 249057 3 18060701680681851654 2838139 119 18335417963790149941 3459 39 16515673425977385799 34797466 226 18202571661950559711 397830 11 18115881848737683371 474 4 18342460378547189546 54076057 255 17894925040181554476 57724786 102 18042123322848788796 58902169 19 18131344194173981855 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 20.88 3.18 1.27 23.62 2.55 -0.29 6.65 2.86 -5.13 0.55 -0.69 -0.31 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 51 3 48 29 95 32 31 103 87 75 42 97 99 49 98 56 14 63 16 19 70 8 94 52 61 68 41 77 84 35 73 27 93 65 13 60 72 6 90 45 53 62 30 69 82 59 20 64 24 67 5 57 11 78 22 25 83 26 71 101 92 43 34 85 79 74 9 46 55 17 18 66 104 40 15 47 44 96 4 38 37 86 2 36 58 28 91 21 88 7 33 102 12 54 89 81 76 100 39 23 50 80 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.28 10 -0.04 11 0.57 12 0.36 13 -0.15 14 -0.15 15 -0.01 16 0.09 17 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 37 0.37 4 -0.73 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 0.3 8 0.18 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 10 13 14 15 rings 6 16 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings 28 1 0 1 0 0 0 0 1 4