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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 8.2896 -4.2577 -2.2302 -5.224 -0.4017 4.1005 -5.1703 -1.3397 3.2603 5.5398 -4.5776 -3.5832 -5.5792 -4.4059 -2.3346 -5.3536 -3.0526 -5.5452 -5.2529 -6.4053 -0.5721 -1.296 -0.0247 -0.894 -3.6351 -6.6821 1.3576 -0.3566 1.8801 1.0267 4.2867 6.815 6.926 7.9612 8.1831 9.2183 9.3293 -4.0197 -3.2554 -6.5705 -5.7195 -4.1821 -2.593 -1.8388 -4.6793 -5.9972 -5.9955 -2.5775 -3.1714 -5.4762 -6.2066 -4.7311 -7.3575 -5.8896 -1.4372 -0.3289 -2.081 -4.2294 -2.6227 -3.6238 -5.7566 -7.3028 -7.2175 1.9563 -0.9865 1.4274 3.5656 5.5414 6.0888 7.8888 10.1108 10.3079 -2.5915 -3.4439 0.7906 2.904 -2.039 -0.5267 0.698 -1.7704 1.6496 1.3159 -1.5252 -2.3244 -0.7159 1.0264 -2.8297 -2.444 1.7128 1.7188 1.85 1.3208 -1.3807 -1.0916 -0.0133 1.0787 -3.8561 2.5254 0.1617 2.3653 1.4515 2.5481 0.6833 0.7163 -0.6696 1.5113 -1.2609 0.9201 -0.4659 -0.8148 -1.6619 -0.7286 -1.1701 0.0751 -3.2661 -3.6341 -3.0224 -1.8563 -3.1448 1.9597 2.6319 2.8464 1.3501 1.9773 0.9213 0.5606 -1.8224 -0.6037 -0.3348 -4.6729 -4.2327 -3.0409 2.9614 2.2399 3.3054 -0.7326 3.2434 3.5585 2.6184 2.3299 -1.3525 2.5925 1.5389 -0.9264 0.447 -0.7198 -0.5435 0.4618 -1.3299 0.0186 -0.3082 0.7983 -0.2 -0.0275 0.7374 -0.1418 -0.1263 -1.5397 0.6102 1.694 -1.2592 0.5812 -2.5123 1.7564 -0.3057 2.0921 -0.296 -0.4632 -1.927 2.6219 -0.2223 -0.5087 -0.2743 -0.4131 -0.0608 0.1002 0.2121 0.1148 0.3385 0.2415 0.3531 1.3532 -0.9502 0.3343 -1.1144 -2.037 1.5802 0.0589 2.3316 2.3572 1.15 -2.2176 -0.68 -2.1187 -2.7133 -3.4666 1.395 2.3487 2.8932 2.2397 2.1366 -2.3471 -1.7671 -2.6578 3.0137 3.4776 2.0695 -0.1261 -0.6112 -0.4526 -0.251 -0.1039 0.2095 0.0286 0.2531 0.4517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341AC4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18334573542427368413 10119406 146 18186805734280705010 10580692 12 18411701015267792946 11007060 377 17894907481564450721 11103572 155 18333729092534820554 11135926 11 18334853874942369039 11973863 73 17313652773334121296 12104220 1 18343303643504297137 13811026 1 18412263930307698671 13885169 127 18335137605499576960 14394314 77 18334296448760093152 14856354 85 15430043162424254635 15021287 119 17022623104111356620 15183329 4 18040425616538756138 15439362 3 17974840675644564317 18608769 82 18334574651150896576 21130935 74 18341611564503249090 21236236 1 18335137639584943919 21756936 100 18131354086338322937 21927370 108 17677904607754777891 23522609 53 18118149041087066116 3383291 50 18407759248675864066 3504750 166 18199465640054323215 4073 2 17967533511241282888 44389302 135 18337660921227061946 444769 64 18260832591876250715 68570916 9 18336832013048145956 999808 66 17603591824034452625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 704.9 25.55 3.77 1.66 65.75 2.17 -0.18 -1.57 -6.86 -6.02 0.43 -4.47 -0.21 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 59 83 23 89 73 4 34 39 19 28 94 67 15 68 30 44 60 63 75 93 95 91 52 41 35 77 71 56 37 86 54 98 64 65 42 40 22 90 50 12 62 32 55 47 66 79 11 88 51 84 20 36 17 97 61 87 49 72 85 82 70 25 14 96 27 43 81 13 92 57 69 21 74 24 31 80 26 33 10 58 78 38 16 3 29 45 48 8 2 76 46 53 9 18 7 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 18 0.57 2 -0.56 20 0.06 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.66 9 -0.55 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 10 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 23 24 27 28 29 30 rings 6 32 33 34 35 36 37 rings 37 3 3 0 0 0 0 0 1 3