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1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 11 6 12 13 44 3 1 12 1 2 7 11 1 1 14 7 18 20 47 1 1 17 1 19 8 21 2 1 22 24 29 26 59 2 1 23 9 28 27 60 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 73 74 75 76 77 78 -2.6814 -2.5095 -5.7529 -1.3333 -0.2833 -5.4506 -2.8289 -0.3468 2.643 7.1245 -4.6983 -3.185 -5.3661 -3.616 -6.7314 -6.8287 -1.5951 -5.0332 -1.8765 -3.5872 -1.5951 1.5258 3.3522 0.2075 -2.3313 1.3396 3.2766 4.8276 2.4598 4.1558 5.647 5.2622 2.4482 -1.2009 -2.2985 6.1886 6.8057 4.0178 6.0667 -0.0378 -1.1353 4.9596 -0.0051 -4.9407 -5.2289 -4.9954 -3.2342 -6.6997 -7.5454 -7.4111 -7.299 -3.7001 -4.4486 -2.9536 0.1624 -0.7169 -1.634 -2.4854 1.9123 2.8476 0.8174 0.7013 4.8352 5.2926 2.4574 3.4023 1.8926 1.8967 -1.2081 -3.1716 7.437 3.1743 7.9318 6.7885 0.8422 -1.1092 4.8274 0.9007 2.0598 0.5633 -1.6147 -0.3048 4.0489 0.2135 -0.1693 1.7616 1.234 -1.3106 0.876 0.8476 2.2491 -1.3845 0.8611 1.9177 1.7262 -0.9349 0.2983 -2.3026 2.6757 2.6858 0.4544 2.9259 -3.1333 1.71 1.121 0.1693 2.1621 0.583 -0.3704 -0.1238 0.4576 -2.6536 -4.382 -0.7084 -1.1094 0.6789 -0.621 -3.4225 -5.1508 0.0864 -4.6711 0.3054 2.7179 2.935 -1.9035 1.3118 0.1313 2.7901 1.4903 -1.759 -2.984 1.0602 0.8872 2.5286 3.7257 2.5128 3.6449 -0.5183 2.2515 0.8517 -0.5517 1.0966 2.6629 0.212 1.0435 -0.4719 -1.6871 -4.7659 -1.5091 1.2034 -1.8227 -1.0768 -3.0484 -6.1227 0.1742 -5.2695 0.0973 -1.6966 1.7413 2.294 -0.1686 0.3592 0.4875 0.2652 -2.571 0.5007 -0.7053 -0.4711 -0.7968 0.6641 0.5923 -0.5013 0.9744 1.0092 1.3814 -0.5477 2.1579 -0.9206 -1.5175 -0.2496 -0.5923 -2.0852 -0.1108 -1.9856 0.1265 0.9514 -0.8682 0.4658 -3.7998 -1.2539 0.0288 1.3134 -0.825 2.3416 2.7009 -1.295 -0.0123 3.1952 -0.6743 -1.6131 -1.7752 -0.0263 1.5529 1.59 0.5593 -0.1927 -1.3952 -1.4925 -0.5172 -2.4041 0.1764 2.7963 1.8525 2.7776 -1.2874 -1.4012 -2.886 -1.8396 -2.8107 -2.3448 1.0914 -4.275 -4.5415 -3.6177 -1.7471 0.5498 -1.606 2.7828 0.8281 3.3692 -1.8103 0.4717 4.2714 -0.7059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBA0B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.8473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.905 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 17532351210750494322 12128747 34 17917155997038239590 12166972 35 17530969094263445524 12422481 6 18334853922408834591 13636023 51 17916860344189647576 13782708 43 18194128632599092347 13947930 73 18263651817126399595 14068700 675 17749385928355184604 14117953 113 18411420566350487989 14705955 166 17346324743788526808 15001296 14 18118400881121132610 15183329 4 16588022402869938521 15297060 5 18201996612241179874 15320294 125 18114452384399684222 15439362 3 17400075275998993621 15444296 8 16081640081025500175 15444296 9 17532090484897844061 17809404 112 17417538019911646255 19309040 13 16083656722826354493 20511986 3 17967816093729290460 20764821 26 18126577940085131374 208703 8 18040438819553352986 22223350 30 17984978443329876419 23572383 38 17632296808417938231 3004659 81 17749111080270087120 3298306 158 18411710881045107519 3383291 50 18342736330370030883 3882209 13 17409620569750963550 392239 28 15626218014225623412 4066623 53 17409063130963256799 42767 46 18333725844885469202 4394409 98 18408884014716381431 44062 13 18334860571255241321 44880168 125 18262787485550663766 46194498 28 12973893615449075790 463206 1 18261956370164467442 5081480 168 14634868656466556132 5085150 59 18410853227056618671 5265222 85 18337402646402426933 6679774 75 18261396680292379331 86090 222 17987815007578959270 9961470 85 18342735183234545618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.67 16.29 4.94 2.63 5.96 6.16 0.17 -0.7 -4.75 -4.73 0.9 3.96 -0.64 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1859.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 437.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 8 22 27 36 34 28 20 23 10 11 35 38 13 31 24 16 14 33 3 2 26 17 39 32 19 6 5 21 37 29 4 7 40 25 18 12 30 15 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.56 10 0.03 11 0.3 12 0.86 14 0.36 15 0.3 17 0.64 18 0.57 19 0.57 2 -0.68 20 0.14 22 0.2 23 0.41 24 0.57 25 -0.14 26 0.27 27 -0.17 28 0.18 29 -0.29 3 -0.57 30 0.03 31 -0.18 33 0.27 34 -0.15 35 -0.15 36 -0.15 37 -0.3 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.4 55 0.37 6 -0.66 65 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.27 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 5 1 7 12 17 19 rings 5 10 31 32 36 37 rings 5 6 11 13 15 16 rings 6 23 27 28 30 31 32 rings 6 25 34 35 40 41 43 rings 6 30 32 36 38 39 42 rings 6 6 7 11 12 14 18 rings 6 9 22 23 26 27 29 rings 43 6 5 1 0 0 0 0 1 2