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17 22 44 1 1 19 1 15 25 45 1 1 20 2 17 26 47 1 1 21 9 23 16 46 2 1 22 10 24 18 48 2 1 23 1 7 21 49 1 1 24 2 8 22 50 1 1 39 33 69 40 70 34 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 4.4604 -5.6385 4.7819 7.4623 -8.5885 -9.2703 5.7147 -4.7751 7.3856 -6.864 1.9326 -4.9285 -0.5959 5.1971 5.2209 6.2836 -7.857 -7.9321 4.0231 -6.4042 6.6089 -6.9685 5.3364 -5.5722 3.0019 -6.2952 4.9214 -3.4343 3.5579 -2.6786 -2.8227 5.472 2.7452 -0.6998 -1.3114 -1.4555 4.6593 3.2958 1.305 0.7262 5.6591 5.9691 -8.3299 -7.7395 3.5129 7.22 -5.9512 -7.3553 4.8448 -5.1222 3.4446 2.603 -6.6735 -6.8409 4.3787 7.7769 -8.1684 -9.466 6.8618 -6.518 1.2954 -4.8822 3.1123 -3.1429 -3.4065 6.5347 -1.0122 2.6663 0.6978 1.3294 -1.1906 4.4932 -1.3673 -1.0554 -4.5576 -3.4778 -1.6305 0.76 0.5997 0.8547 -0.5381 2.3846 -2.3503 -3.4885 -1.1114 5.3447 -3.4374 -2.6724 -1.1387 0.3881 -2.5372 -1.6097 -1.3342 0.9748 -0.5614 0.3677 -3.2429 -3.1282 1.6987 0.9831 1.5498 -0.1342 2.2317 2.9739 2.6762 1.2457 -0.003 2.3632 4.1003 3.9516 2.5188 1.4089 -3.8257 -2.528 -1.5437 0.803 -2.2252 -1.4888 -1.2961 0.8255 -0.271 0.6794 -3.5162 -4.1402 -3.4872 -3.6214 -4.223 -3.6098 -1.2878 0.4198 -0.3913 2.5391 -2.8192 -4.4575 0.5642 -1.1133 3.1045 3.0897 3.3486 4.8332 3.3794 0.5486 -1.8803 6.0057 0.8776 -0.405 -0.8922 -0.9666 1.6879 0.2127 0.8317 -1.4297 -1.1485 -0.2881 1.3251 0.6591 -0.2483 0.8302 -0.1282 -0.9173 0.5681 0.5464 0.1838 0.6664 -0.2538 -0.4854 0.0928 -0.3505 1.0703 0.572 0.7074 -1.1912 0.4534 -0.836 -1.3031 0.8336 0.3257 -0.705 -0.5929 -1.0601 0.7058 0.452 0.0565 -0.4567 0.7993 -1.9575 -0.335 1.5427 -0.7378 0.6434 1.6169 -1.5004 -0.8481 0.6039 2.0341 0.5877 -0.391 1.382 -1.7114 -0.056 2.4952 -0.677 -1.9546 0.6075 1.8903 0.592 0.4059 -0.7637 -1.5831 1.0312 -1.1769 0.3519 0.3274 -0.7327 -0.2195 0.7136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006251DC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.9255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 132.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258705 36 18335428971581301283 10533779 47 18336276699894087393 10580692 12 18410855495226443609 10838868 229 18409729517889071535 117089 54 18339646637870472620 11828532 37 18335991883143429590 12144600 37 18410294744290931633 12522641 24 18413669123385041992 13008946 119 17768801319828115848 13008946 62 17320157720237658380 13383665 225 17751372887558091348 13533116 47 18272081721511497536 13751561 76 18130236964749100526 13782708 43 18260822696377472381 13989917 61 18411136948623316262 15064986 96 17774727471797414612 15328684 2 17131843058034887803 15352257 5 18260829306653718595 15392192 104 18043252551001980905 15400415 2 17908128134401002796 15721738 202 18201998790068705994 16067689 302 18410859841063889102 16990366 60 18191294997871952090 18608769 82 18260828202704854718 19611394 137 18337678511899193342 21130935 74 18340769359859913505 24771750 20 18262524809993818508 25269216 80 15792021039395030013 4073 2 18262517125843164009 4093350 32 17418093239499096764 4144715 1 18333167280584254109 437795 51 18260829293405014818 86090 222 17894628158508235064 9831232 110 18260827081544291596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 741.01 26.93 5.99 1.17 37.62 0.16 0.03 -11.27 -3.45 -12.3 -0.94 0.24 -0.11 4.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1580.943 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 406.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 72 98 53 89 30 103 69 54 40 52 73 92 102 21 101 58 68 77 33 78 64 19 79 47 61 17 57 100 42 67 65 38 45 26 71 99 14 63 20 85 44 74 11 55 37 104 23 56 94 22 50 8 18 36 93 6 62 28 86 66 97 81 9 80 105 82 41 46 83 1 31 75 49 90 3 10 59 29 35 60 24 51 15 96 76 12 25 70 88 91 87 27 48 84 32 95 39 43 7 5 13 4 16 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.53 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.56 25 0.28 26 0.28 27 0.08 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.03 34 0.03 35 0.08 36 -0.15 37 0.08 38 -0.15 39 -0.18 4 -0.68 40 -0.18 5 -0.68 55 0.4 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.45 72 0.45 8 -0.36 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 6 1 15 16 19 21 23 rings 6 2 17 18 20 22 24 rings 6 27 29 32 33 37 38 rings 6 28 30 31 34 35 36 rings 40 10 10 0 1 1 0 0 1 18