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1 1 1 1 1 1 1 1 1 1 18 6 27 17 49 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 0.1581 3.2905 -6.4238 6.7228 -0.3645 1.3572 -1.8571 3.2338 6.2793 -0.5372 -0.1705 -1.2874 0.7603 -1.3855 -0.5754 0.4688 -0.8777 0.5092 0.2385 -0.8107 -2.728 -1.8476 -0.2347 -2.9948 -1.449 -2.4917 0.5638 2.6912 -3.7459 -4.224 -4.9797 -5.2148 4.5338 5.6744 4.969 -7.393 5.9741 4.1683 -1.4299 -2.2955 -1.078 0.4908 0.5234 1.5166 -1.2103 0.3728 1.4771 0.5822 0.8876 1.0358 0.721 -1.3247 -1.3692 -2.588 0.2838 0.4782 -1.7537 -1.1865 -1.8477 -3.39 -2.796 -0.0871 1.5853 -3.5865 -4.3974 -5.7107 2.5784 0.2033 -7.6807 -7.0604 -8.292 5.7834 7.0311 5.3944 3.8202 4.7426 3.2905 4.939 2.9293 2.8424 0.7247 -2.9238 1.7192 3.4383 0.6879 -0.2499 0.0242 -0.6679 -0.9909 0.481 1.2604 -2.343 -2.0495 2.5403 2.933 -4.2521 -5.3078 1.4028 -5.4585 -6.7169 2.7743 -7.6265 -6.8122 3.5892 1.8525 0.5097 3.2885 1.0094 2.3795 0.5092 1.169 -0.3613 1.8674 2.2095 -1.3205 -0.5754 -1.1797 -0.7977 -0.0304 0.715 -0.3073 -2.9942 -2.2303 -1.958 -2.4888 3.6402 -4.2702 -4.5243 -5.0876 -5.4759 -4.6523 -6.8893 -6.9075 4.4436 -8.5504 -7.9089 -6.6867 -7.3091 3.0876 3.586 -0.5643 4.3591 0.2614 -0.0357 5.3387 1.2342 1.2822 2.4101 3.2065 2.1735 2.0711 -2.1368 -1.7598 -0.8291 -2.1375 -0.4355 1.4372 1.0582 -0.3105 -0.8322 -0.1879 0.1608 1.944 -0.6363 0.7006 -1.5372 -1.3957 -0.3618 -1.6415 0.5227 -0.5025 -0.8884 -0.4207 -0.7215 0.1268 0.387 -0.8218 0.2056 -0.6611 0.1066 -2.2668 -0.3777 0.5292 0.636 0.9631 1.0109 0.6933 0.319 1.7075 1.816 -0.6745 2.4868 -2.5434 -1.1543 1.3065 1.3002 -2.4422 -1.4329 -2.2522 -2.182 0.1026 1.5219 -0.1379 -1.1755 0.5283 -1.6661 1.3741 0.3862 -1.7701 -0.0101 -0.2094 -0.1358 -1.6423 -0.509 1.0333 -2.9914 -2.6618 0.518 0.6827 1.2524 0.437 -3.0227 0.9697 2.6801 2.1268 -0.2673 -0.9611 -1.5918 1.8454 3.3093 2.9194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BE600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18270666688220870018 11445158 3 17749398091322681821 12107183 9 17763192731872435619 12202916 173 18040719130899901449 12422481 6 18119245060779634696 12633046 712 17257917716852350359 12788726 201 17904775714371825270 131258 38 17256238775406875007 13540713 4 17685217171433044925 13692114 37 18410302402228878083 13757389 114 18339369672598886350 13835254 42 17620753220853918666 14068700 675 17687457284703117998 14395042 24 18191854833383356907 14444916 359 18268431218811886150 150020 26 17474360515048440658 15351339 4 17322929601587373578 15927050 60 17903656402760887060 15968369 26 17971774189691803311 16090146 7 18123156156888829287 16728300 4 17605260796949581832 16992752 21 17690291821458852748 18393751 57 18340202999206931657 19319366 153 18129374900429597603 21033648 29 18273491286638325568 21120745 212 18050562147326649914 21344244 78 17330817528253964778 22223350 30 18127690654342070776 22956985 138 17688601458852150366 23559900 14 17328586120960597277 255183 313 18411689976938507320 32027 91 17400648121967793553 3534868 343 17182787000440428236 44280117 145 18195813106241590156 4461854 278 18338817679576861051 463206 1 16965753322814701098 5171179 24 17257365246375933277 6058803 2 17901393608083761580 6679774 75 18262248698888272058 6691757 9 18195778879119142258 6703917 75 18270133314140236032 79837 15 18412823620523840879 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 733.64 12.45 10.6 1.77 6.18 28.68 -0.16 -13.94 -10.52 -10.99 3.87 0.87 -0.83 -3.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1586.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 403.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 28 35 9 54 46 83 100 15 53 52 97 5 91 79 95 58 32 55 72 26 19 51 75 61 41 16 12 70 92 29 81 27 30 68 17 71 85 31 63 86 39 21 90 6 37 7 84 67 74 8 66 82 93 3 40 77 65 88 38 44 10 43 45 22 80 78 57 87 49 69 13 42 47 62 99 24 33 89 76 60 59 18 4 14 11 20 56 23 36 94 25 34 73 98 1 50 96 64 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.68 10 0.18 13 0.3 14 -0.18 15 0.27 16 0.27 17 -0.33 18 0.48 19 0.27 2 -0.57 24 -0.15 27 0.28 28 0.69 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.06 34 -0.04 35 0.11 36 0.28 37 0.18 38 0.18 4 -0.02 5 -0.81 57 0.27 6 -0.66 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 7 0.03 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 20 22 23 25 26 rings 5 4 9 33 34 35 rings 5 7 14 17 21 24 rings 6 21 24 29 30 31 32 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings 38 1 1 0 0 0 0 0 1 2