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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 -2.5817 -2.6916 1.4864 1.5937 -1.781 0.5488 1.4051 -1.6301 -1.0398 -0.5852 -0.4829 -0.6063 0.5495 -2.7418 -2.1166 -3.9022 0.8995 -4.4946 -5.0269 1.5417 1.5758 -5.7072 -6.2647 2.6913 2.6271 2.7274 3.7899 3.7794 5.0619 5.1718 6.2034 -2.5615 -0.2798 -0.7136 -1.1324 -1.0907 -0.2363 -1.7035 -2.9646 -3.593 -3.8018 -4.8322 -5.2024 -4.7924 1.5621 -5.4025 -6.4336 -6.8233 -6.9375 0.8299 3.3991 -3.2625 2.6746 2.9878 3.532 3.5046 3.8059 5.3165 5.4975 5.1896 5.8933 6.9134 6.7258 5.8776 -2.0883 0.6162 -2.689 2.6037 -0.1231 1.0012 -2.9209 -0.1557 -1.5621 -0.7467 -2.0058 0.9371 0.2401 0.5096 -2.5321 1.0737 -2.5766 2.2783 0.0371 0.3794 1.911 1.7237 0.7077 2.0256 1.2862 -3.472 2.9254 -2.3926 2.5233 -2.9656 3.4511 0.0112 -1.4914 -0.983 -2.7838 1.9209 0.831 -3.5394 -2.5742 1.4274 2.7881 3.0204 -0.2639 -0.8743 -0.1892 1.23 2.5029 1.2181 -0.0097 -2.7904 1.3365 -2.7178 -4.1383 -4.0772 3.9677 -1.788 -1.7147 1.4747 -3.5479 -3.6179 -2.1582 3.4072 3.1539 4.4897 3.2644 -2.1839 1.3029 1.9944 -0.1973 0.6705 -1.0121 1.2511 1.5171 -0.7361 0.141 1.5907 -0.506 -0.9575 2.004 -0.1958 0.2299 -0.9289 -0.0959 -1.3974 0.9757 -1.6626 -0.6822 -0.0299 -1.1471 -1.2022 0.2162 -1.4272 0.2985 -1.6501 0.5556 1.7946 2.3041 -1.798 -0.2854 1.532 2.6176 2.12 1.312 0.7901 -1.6057 -0.1937 0.9426 -0.6592 -2.3205 -2.5925 -1.9105 0.1116 -1.1609 -1.8388 -1.9098 3.557 -2.0698 -0.3267 0.3829 -2.2991 -0.5658 0.1635 -0.7824 -2.5289 -1.8096 -0.2759 1.47 0.6712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421D4300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.7567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17981337995355186112 10764073 3 13846674795483848349 11115154 58 17699845125536410241 11578080 2 18042995170791164215 11763715 3 16199315270107352162 12597179 24 18336824294500622174 12788726 201 17759810238999319694 13149001 5 18189625951414812579 13540713 4 18262534674510232506 14068700 675 17843964741870702062 14713325 29 18044088192813124395 15064986 96 18411415138345412146 15219462 58 17910155449073404729 15664445 248 17983857774619814838 15775530 1 18115329859045110915 15927050 60 18200307857487349054 167882 2 18342174462526412926 17980427 26 17971165094409657575 1813 80 17699271188697774239 20554085 129 17916285286533495344 20771845 165 18407479964338560132 21033648 29 17821732702604092301 21344244 246 18272647965440603894 21756936 100 18042669775584990257 21927370 108 17837224675115461026 22182313 1 18189354491927062427 23419403 2 18265078910025441315 23559900 14 18115040644246741022 244849 19 18263097607304604243 3298306 158 18341055232825061188 3411729 13 18334845109061882480 5265222 85 17832436659086373988 6669772 16 18343580776357839518 9981440 41 18267858552734807392 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 599.55 11.36 4.53 2.09 3.61 1.46 0.93 -8.27 -4.55 -7.44 0.28 1.04 0.99 4.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1273.541 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2011.09.13 1 8 6 5 10 7 9 11 4 2 12 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 21 0.62 24 0.01 25 -0.15 26 0.3 27 -0.15 29 -0.29 3 -0.57 31 0.14 4 -0.57 45 0.15 5 -0.66 50 0.37 51 0.15 52 0.4 55 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 7 donor 5 16 18 19 22 23 rings 6 6 13 20 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings 31 4 4 0 1 1 0 0 1 2