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85 86 48 87 88 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 86 87 88 89 90 91 92 4.7366 1.7685 -0.3155 -8.1865 6.481 3.0667 -0.8894 -7.7633 2.3822 1.6778 -0.692 -1.457 3.2853 2.4065 -0.177 3.5891 2.2256 -2.6282 1.2376 -1.9851 0.6056 -2.7554 -1.5713 -0.4157 3.7724 1.8284 -1.1918 -3.5342 3.1069 -2.328 0.6987 -2.8702 4.7882 2.3151 -1.1137 -4.9489 3.304 -3.6491 -0.2025 -3.4681 4.2134 1.7152 -0.6675 -5.9314 5.2779 2.2614 -0.6356 -7.3665 3.9621 4.4002 1.4741 1.345 -3.8075 -2.3926 -0.7478 0.0396 1.8608 1.8605 -0.1738 -0.6115 5.3795 5.5184 3.4096 2.1097 -0.4247 -2.0798 -5.2587 -5.057 3.7045 2.3589 4.0005 -4.4585 -3.8371 -3.7197 -0.7968 -0.8956 0.3691 -3.3804 -2.9799 -4.5292 3.6459 3.5364 1.9317 0.6273 0.3367 -1.3583 -5.8912 -5.6411 5.4227 2.1297 -0.3072 -9.1162 5.5594 -5.1042 -6.1897 2.929 4.1932 -4.0171 -6.2739 0.7423 -0.8249 1.5902 0.2059 2.1938 0.0552 0.4465 -1.0613 0.0738 -0.5663 1.7076 -1.3051 0.1432 1.6501 1.3739 2.3221 2.7341 0.8353 -0.1932 -1.9483 1.6068 0.4451 -1.192 0.5636 1.9928 1.9027 -1.4329 -3.4226 1.194 1.031 -1.7344 0.2581 2.0551 3.2988 -2.7301 -4.1103 2.3501 4.3636 -3.9841 -5.6204 1.8933 -0.9173 0.7774 -2.3743 -1.0279 1.2465 2.2209 3.0216 3.6368 -1.5173 2.2548 1.0606 2.3646 1.9598 1.6359 -1.4832 -1.4003 -3.7138 -3.838 0.674 0.4442 2.0478 1.0908 0.4188 -1.0816 -2.7191 -1.8276 -0.6353 1.0764 0.0754 1.084 2.8064 2.3202 3.2585 3.6099 -2.7837 -2.7253 -3.7665 -3.8396 3.0739 2.861 6.2505 -5.9207 -7.1691 2.6371 -0.5953 2.9894 -0.2018 -0.2447 -1.0852 4.5002 -2.3956 0.1895 -1.055 1.5603 -2.6778 0.1089 -0.5063 1.7898 -2.8224 0.9559 -2.3964 -0.4218 -3.2381 -2.2168 2.4179 -1.871 1.4727 2.3229 -1.5361 2.8687 -2.5211 0.6151 -2.7229 -2.1428 3.2647 1.8054 -1.4168 3.5107 -2.6008 0.5013 -4.0658 -1.7626 4.3953 3.1557 -1.1044 2.932 -1.2948 0.2266 -0.9477 3.5804 -1.3936 0.0747 1.2402 1.1754 -3.1813 -4.2933 -2.1489 -2.468 3.3258 1.8943 -0.535 0.8216 -2.8281 -0.4181 -2.3401 -0.6417 3.4406 4.5884 -3.4048 -2.9117 1.4174 -0.291 -4.0161 -4.6154 -4.6477 -2.1043 -2.1986 -0.674 4.1771 4.6085 5.311 3.6534 3.7835 3.1132 -0.1686 -1.908 1.8584 3.0656 -1.021 -0.4875 1.0485 -0.6991 -0.4779 3.3955 -0.2553 -0.3588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000014100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 122.039 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 16082522993078215931 12156800 1 13747743238924401428 13726171 33 18128817640965900324 14114207 22 16329570980612031950 14932702 115 16916518076574950952 19315092 285 17693395347551958543 19319366 153 18130793296072658503 20587220 17 17603578596247532645 20764821 26 17917130724785699567 24941158 1 17604695674037873544 27425 322 18261959668784415692 469060 322 17265285492893395124 508180 173 14764359223111680179 86090 222 17489301976231999321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 920.94 11.81 7.48 5.62 17.86 10.85 4.75 -17.72 -3.86 -4.21 -0.21 -5.05 3.97 -6.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1974.052 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 512.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 8 3 7 20 4 2 21 23 19 10 9 11 18 24 15 13 25 17 14 6 27 16 12 26 5 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.65 10 0.03 11 0.03 12 0.03 13 -0.33 14 -0.33 15 -0.33 16 0.36 17 -0.33 18 -0.33 19 0.36 2 -0.65 20 -0.33 21 -0.33 22 0.36 23 -0.33 24 0.36 25 -0.18 26 -0.18 27 -0.18 28 -0.18 29 -0.18 3 -0.65 30 -0.18 31 -0.18 32 -0.18 33 0.18 34 0.18 35 0.18 36 0.18 37 0.18 38 0.18 39 0.18 4 -0.65 40 0.18 41 0.06 42 0.06 43 0.06 44 0.06 45 0.66 46 0.66 47 0.66 48 0.66 5 -0.57 57 0.27 58 0.27 59 0.27 6 -0.57 60 0.27 7 -0.57 8 -0.57 89 0.5 9 0.03 90 0.5 91 0.5 92 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 24 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 1 5 45 anion 3 2 6 46 anion 3 3 7 47 anion 3 4 8 48 anion 5 10 14 21 26 31 rings 5 11 15 20 27 30 rings 5 12 18 23 28 32 rings 5 9 13 17 25 29 rings 48 0 0 0 0 0 0 0 1 1