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2 1 2 2 2 1 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 2 2 1 1 1 1 1 2 1 1 12 13 17 14 46 2 1 13 4 16 12 47 2 1 15 8 27 26 50 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 -7.0618 -5.0693 -5.4281 1.7266 2.096 -2.0418 -2.7919 1.2618 4.3831 -1.8764 -3.9809 0.2086 0.4135 1.2682 0.0935 -0.67 0.2372 3.4233 2.2337 3.8659 2.1485 5.1111 3.119 5.4069 2.2984 -0.7107 0.5313 4.3528 6.0183 3.2323 6.5643 1.6055 -2.0248 -2.892 7.1793 7.446 2.5325 1.7187 -5.3334 -6.3137 -5.679 -7.6396 -5.9723 -7.0051 -7.9854 -0.7657 0.3796 1.0928 2.2491 -0.5386 -0.3807 -0.885 0.1917 -0.6108 1.1579 1.5249 3.1369 -0.2963 -0.7804 1.0752 1.1748 -0.3431 5.3542 3.6672 4.0374 5.8244 3.8653 6.7797 0.9709 -1.8045 -3.0417 -1.3379 7.8796 8.3535 2.624 1.174 -2.5291 -3.8057 -4.9719 -8.4207 -7.2764 -9.018 -1.6019 -0.7556 -2.3454 0.007 0.1426 1.0056 1.5041 1.6653 1.5388 -0.6248 -0.0626 1.7081 0.1904 2.2894 1.9392 -0.3679 2.5372 0.5711 0.763 -0.5689 -1.3364 -0.2633 -1.815 1.0646 -2.1786 0.6629 2.5653 2.8637 -0.9901 -2.668 1.7066 -3.4004 -1.9643 0.3748 -0.3614 0.9671 -3.8723 -4.2377 0.3446 -0.1879 1.2909 0.2258 -1.2029 1.7048 1.1722 1.8563 -0.3404 3.3616 2.2086 2.6775 -1.2967 0.3071 3.6076 2.3345 2.3641 -1.824 -1.2756 0.0398 0.0568 1.8799 3.4345 2.9133 3.1134 2.8892 3.5723 -2.027 -2.4002 2.7415 -3.7136 -1.8994 -2.3387 -2.6723 -0.9175 1.4371 -4.5243 -5.1769 0.1725 -0.7813 1.7212 -0.1747 2.4369 1.4934 -1.876 -2.0796 -0.6488 1.8483 -2.7967 -2.7009 1.8493 -1.263 -0.7409 1.5086 0.6064 1.0402 1.3072 0.0726 -2.0948 2.2327 2.3335 -0.9339 -1.741 -0.2778 2.0739 0.351 -0.2616 0.0448 0.8254 -2.3323 -3.4126 -1.3301 1.1504 -1.3717 0.4994 0.7633 0.9185 1.3648 1.6139 1.2922 -1.4136 -0.3471 0.7201 -0.1171 1.6848 0.0103 -1.1594 1.8123 0.975 0.5678 0.3519 -0.0824 0.5428 -1.5857 2.7269 3.0642 2.1011 2.9902 2.9005 2.8277 2.5458 -3.13 -1.4277 -4.0682 -3.2353 -3.9742 -1.6911 -2.179 -0.5607 1.4099 -2.2152 0.2558 1.5891 -0.1506 1.0657 1.3884 2.2314 1.6627 -2.2771 -0.3756 -2.8202 -0.0881 2.3828 -0.6299 2.5675 1.0754 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D0600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.9214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18131343086478392556 11513181 2 18057053406168440031 11828422 8 15216154173435771822 12422481 6 18113339713313366584 14117953 113 18336276678255732940 15183329 4 18336558161469242633 15444296 9 18114178614720533182 15968369 153 17749959839233742981 18365409 1 18128537248246946295 18608769 82 13614232706990598613 20511986 3 17988644060499020745 20587220 17 18129945555322499133 20715895 44 18260839206447893402 21223535 225 17458622251880546341 21792965 78 16153971461821727858 24893992 56 14779555604297041041 25222932 49 17632850936761812647 27425 322 17131254875127529344 394071 54 18113910346747099789 5081480 168 17676497108084434191 6081469 158 16588020179200168154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 860.86 18.97 3.61 2.8 24.69 2.8 -1.29 -2.69 5.1 -3.18 -1.3 0.66 -1.19 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1865.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 472.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 67 59 43 34 66 44 17 52 9 70 35 26 27 16 18 28 53 47 29 68 45 36 10 61 32 33 23 14 37 15 8 19 49 60 62 13 38 51 4 64 46 57 20 40 65 5 31 55 54 56 41 25 50 24 30 11 63 6 42 12 69 22 7 21 3 71 58 2 39 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 55 1 -0.34 10 -0.66 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 -0.24 19 0.71 2 -0.34 20 -0.05 21 0.42 23 0.05 24 -0.15 25 -0.14 26 0.28 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.3 34 0.69 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.12 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 44 -0.15 45 -0.15 5 -0.57 6 -0.68 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.37 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 5 9 18 20 22 24 rings 6 22 24 29 31 35 36 rings 6 23 25 30 32 37 38 rings 6 39 40 41 42 44 45 rings 45 3 3 0 0 0 0 0 1 2