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1 1 1 1 1 17 2 21 19 50 2 1 22 2 24 29 55 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 3.0432 0.5775 -1.9596 -0.4211 -8.3298 -7.9966 1.0773 2.8376 -3.3644 0.7095 -6.1063 -5.3201 -5.5759 -3.8192 -4.0707 2.1331 -0.4554 0.85 -1.6176 -2.3232 -0.0421 1.8725 1.3219 1.8308 3.3895 2.0937 2.2082 -7.5584 2.8215 1.4292 2.3395 1.9618 2.4027 2.3759 4.1506 3.2595 5.0341 4.5885 0.847 3.8052 -5.9983 -5.6561 -5.5077 -5.7919 -6.0898 -3.6013 -3.2848 -3.7058 -3.8427 -0.7894 -0.0153 0.7552 -1.2305 -2.3194 2.2404 3.4135 4.2942 3.478 1.1935 2.9515 2.1563 3.1004 2.2458 1.3324 1.0486 2.7206 2.007 4.5127 -9.286 6.0691 5.3306 0.6468 1.6821 -0.0439 3.2978 4.6165 4.1744 0.1296 0.4033 2.2199 -2.5337 0.7225 -0.1156 2.7264 4.8424 0.7797 -2.6474 0.3838 -0.7168 1.7686 -0.5704 1.8643 -4.5752 -0.548 -4.1005 -0.0983 1.0754 -1.9911 0.0076 -1.974 -0.6562 -4.0122 -4.0603 -6.1111 0.292 1.1888 -2.6338 -0.0169 -1.9881 -0.6765 2.4931 0.9548 3.5635 2.0252 3.3295 3.3777 5.8777 0.2274 -1.7037 -0.6756 1.9711 2.5454 -0.7029 -1.3651 2.8404 1.7794 -0.5167 -4.4851 -4.5876 0.2535 -0.8932 -0.7368 -4.2717 -4.4364 -2.9274 -4.3985 -4.4476 -2.9699 -6.4603 -6.5158 -6.5414 -3.6336 0.9986 -2.5174 -0.0563 0.6696 1.8418 4.1103 4.4393 3.2589 2.932 6.8269 5.79 5.9276 -4.5997 0.9811 1.3398 2.1726 -1.3268 0.7666 0.1119 0.39 0.1783 0.141 -0.6529 0.0647 -0.2718 -0.177 -0.5066 0.9404 0.8067 0.2225 1.6882 1.0574 1.1317 0.5255 -0.9722 -0.8475 0.2548 2.3913 0.9633 -0.2989 0.6713 -2.2107 -1.9934 -3.3255 -3.2203 0.457 1.0241 0.5953 1.1625 0.9481 -1.1352 0.5523 -1.7344 -0.2757 1.1458 0.7858 -0.8505 -1.2443 0.3403 -0.1718 -1.5758 -0.2386 0.7812 -0.7489 2.6554 1.9473 1.2456 -0.8086 0.7073 0.3591 2.9153 2.9553 2.4532 1.495 -0.0542 1.4617 -2.3844 -1.9385 -4.2739 1.1913 -1.1145 1.4364 1.0735 -0.9649 -1.834 -1.5878 0.3506 -0.1783 1.5823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0332D0FF00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 147.0743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.066 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18412830213488590281 10721379 63 18341056220456594883 11093857 51 17823722878114732167 11115154 58 17902516978460107619 11331351 85 17183629793025128451 11763715 3 17691138032531351210 12160290 23 17336488783243724026 12166972 35 17753336366106613871 12608794 3 17904159902594109712 12788726 201 17042359054873328714 14150023 79 18409164428646233234 15484559 13 18058448871007707828 15775530 1 17768003018070765342 15815584 197 18340218452620231152 15968369 26 18040724688102259291 16114785 44 17622986307679711736 19319366 153 18270672173516287153 20721686 124 18335690667710789650 20775438 99 17917713521994298687 21033648 29 18124863810105743080 25223398 141 17679326279439916034 27425 322 18267577099275027532 3552219 110 17538567613461129682 376196 1 17843676905546363704 45266715 3 18412553106709254222 513532 50 18340492174869833742 59444896 2 17771027684380574118 6669772 16 18411415141807039706 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 774 13.13 7.38 2.8 40.71 2.15 -4 -8.63 -1.16 -13.46 3.78 -3.57 1.61 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1637.612 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 433.3 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 5 31 9 26 39 44 45 22 23 25 30 41 7 34 4 35 40 46 14 32 42 43 37 36 8 21 24 3 17 18 38 15 29 12 33 28 10 19 27 1 6 20 13 11 2 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.48 11 0.06 14 0.3 15 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.08 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.36 70 0.15 71 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 32 33 rings 6 29 34 35 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 21 22 23 24 rings 40 2 2 0 0 0 0 0 1 2