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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 1 1 14 13 18 17 46 2 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 27 22 59 2 1 27 4 32 23 63 2 1 19 16 54 22 28 23 2 1 32 27 69 34 73 39 2 1 38 35 41 39 77 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 73 74 75 76 77 78 79 80 81 82 83 84 85 -0.3036 -1.4516 -5.556 -3.9718 1.631 6.3 2.4298 -6.2556 5.4822 1.7605 -7.7587 -0.7372 0.4709 1.459 -1.9355 -2.7575 2.5942 2.0482 -3.4585 3.3403 -3.8289 -3.3124 -4.1917 4.601 2.5516 -1.1675 -3.7836 -2.3341 2.8571 5.1052 4.0913 -2.3515 6.4865 -1.916 1.5807 -6.4952 -4.1292 0.115 -0.4999 6.9327 -0.4686 6.8274 -1.0506 1.0206 0.1143 0.8848 -2.6233 -2.0958 2.1725 3.2658 2.534 1.2753 2.7897 -4.197 -4.5011 -3.3739 -4.4385 -0.999 -4.1321 -0.6661 -2.1096 -1.3541 -4.4412 -1.7612 -1.5998 -2.8718 5.2111 4.4048 -1.6228 0.9247 7.3726 6.1067 -2.6207 -3.2419 -5.0163 -4.271 0.1169 7.3843 -0.0099 -1.548 -0.2863 -8.5838 -7.906 7.1779 6.3927 3.7102 4.9857 -0.1636 -0.0451 -0.7704 -1.4951 -4.6519 -2.3352 1.1372 -2.9334 -0.6127 2.9968 2.8823 1.7468 3.7755 2.9932 1.6535 1.9035 1.7934 0.3372 3.8908 0.49 -0.5946 0.1593 -0.8536 3.48 -1.0831 -0.0212 -2.125 -1.2409 -2.3139 -1.5153 0.961 -2.7797 -3.9731 -1.1444 -0.5736 -4.1613 -3.0388 2.3061 -5.499 2.7226 1.987 3.8321 2.6858 0.8107 4.0972 2.7003 1.7445 2.5115 2.8775 1.8045 1.1284 2.0469 4.3153 4.7205 3.3245 4.76 -1.4533 3.8602 4.0235 2.4119 -1.9223 -0.8648 0.7221 -0.3634 2.0881 -3.2202 -0.7086 -2.588 0.4655 0.3659 -3.593 -1.128 -1.2125 0.2647 -2.158 2.9748 -6.2642 -5.5352 -5.7659 -1.1971 0.381 3.7086 2.095 -1.5501 0.7934 0.2754 -2.034 2.3924 0.4409 -0.7509 0.5831 0.3721 0.7169 0.3381 -0.3857 0.5683 0.2003 0.2019 1.2542 1.262 -1.2068 0.6479 1.1682 1.8955 0.9648 0.3374 0.7331 1.5849 -2.6547 -1.0713 1.9916 0.8853 0.5569 0.4166 -1.1373 -0.6433 -1.0064 -0.1891 0.414 -3.3426 -0.467 -0.8853 -1.1194 -0.1646 -2.3864 -0.677 0.5903 1.5855 0.212 -0.5844 2.0734 2.2713 1.1487 -1.3257 -1.974 -1.4229 -0.1128 1.1411 2.4467 2.6092 1.6235 1.0222 -3.5499 -2.5588 -2.8059 -1.3356 1.5945 2.3069 2.8819 0.6017 -0.0865 -1.2174 1.1865 -0.2323 -1.483 -0.8773 -3.6622 -3.3984 -4.0306 -1.0758 -0.3905 -0.7993 -0.3336 0.8815 0.4205 0.197 -2.6711 -3.1564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041521D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.8132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18265341776037740300 11479125 193 16300653104028091300 11513181 2 18200033919887858342 12422481 6 18055926399014402393 12677640 9 18053660567347849399 13627167 48 18334862701965280854 14394314 77 18341898519584364769 14400156 266 17632285827505485055 14790565 3 18412549782557508874 14840074 17 18409451400959478169 15001296 14 18265324191428390608 15320467 1 18413386561829026379 15538507 32 18267306624528194016 17899979 19 18408040728364006901 19311894 1 18052543458858688398 19611394 137 18116443724870965283 20764821 26 17620737406594742334 373842 8 18269552729383205281 463206 1 18194393631395414313 50677037 204 18267019634660065608 5776283 40 18199474440621394688 581034 39 18412268307406653268 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 15.15 6.98 2.15 5.06 2.18 1.25 -2.06 1.86 -0.42 0.93 -0.74 -1.28 -3.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 8 10 6 9 7 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 3 0 0 1 824