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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 2.8155 -3.1791 0.2026 2.2225 -1.3735 -3.1827 6.0418 -0.9551 -0.4521 0.5428 0.2922 1.5825 1.3256 3.4973 -2.6774 -3.4904 -4.137 -5.0816 -4.6605 -2.0123 3.714 4.5514 -4.2355 -6.179 -0.9009 -5.3323 4.993 5.7929 -6.2904 -3.2425 0.2565 0.9158 2.1517 2.9528 4.179 4.1274 5.225 -1.0447 1.0672 0.0144 -0.4108 0.8107 2.3107 1.1147 0.8218 1.8889 -1.0416 -5.1627 -2.3106 -1.6335 2.9289 4.4285 -6.933 -5.4563 5.2154 6.6486 -7.1347 -2.272 -3.1706 -3.5634 0.5537 2.7264 4.8931 4.8111 5.6741 6.0288 3.1026 -3.6123 1.5961 -2.5443 -2.5347 -0.1794 -0.8368 0.9049 -3.6433 -3.6387 -3.6488 -2.5228 -2.5254 -1.9743 -2.6168 -1.3805 0.7603 0.1282 -1.2219 0.049 -0.9051 -2.4755 2.1078 0.8754 0.7646 2.829 -0.3768 -1.8769 2.2243 2.811 1.3416 1.8505 2.5452 2.8553 3.7617 3.56 4.4469 -4.5645 -4.6032 -3.5469 -3.5726 -4.6108 -2.6579 -1.5435 -1.5576 -2.6769 -1.6573 -1.9923 0.56 -0.9172 -0.4697 -3.3166 0.4167 3.8797 0.4571 -2.2324 2.8055 2.8994 2.3575 3.844 1.3732 2.5968 3.8988 5.3072 3.7654 4.8154 1.4147 -0.5917 1.043 0.0278 0.3859 -0.5242 -0.2923 0.7069 0.3038 1.4655 -1.031 1.35 -1.1325 -0.0793 -0.0763 0.0565 -0.2057 0.6058 0.7627 -1.3474 -0.9415 0.6765 -0.5705 1.0775 -0.6207 -0.0902 -1.0108 0.5349 0.7212 -1.4369 -1.1714 -0.0839 -0.0619 -1.1387 0.6154 -0.7463 1.405 0.368 1.4814 2.422 -1.869 -1.1385 2.1582 1.5087 -1.2023 -2.0619 0.7747 1.3326 -2.2626 -1.6976 -1.5487 1.3505 1.7107 -0.3432 -1.6682 1.0994 1.0826 -0.9511 -2.4269 -1.6239 -2.2097 -2.1657 -1.4326 1.9415 2.1353 0.7587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406EF8D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.9021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.991 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18408600366640070117 10439779 11 18265609879699570146 10864689 126 18267023852275284838 1100329 8 18410575076321440942 11112241 14 17416658371870525227 11513181 2 18056765549223996254 12422481 6 18121200229562641264 12788726 201 17770212757037469929 12925494 130 18335422327572283825 13140716 1 18408889559582742991 14020679 6 17895203177336017731 140371 6 18057895644759173228 14117953 113 18122907529980221838 14790565 3 18409453548838907763 15001296 14 18336543905950255683 15081414 286 18126010356104616175 15160630 1 18193017000036199064 15439362 3 18410853292009402368 15927050 60 18197496436403616772 15968369 153 17907866445673453847 16067689 134 17910411492959016201 16112460 7 18341907285158662552 19301679 30 17974296714084787659 20764821 26 18336539495003063791 23559900 14 18342451504596123472 3178227 256 18335991856666159560 338550 245 18261959643114130732 3388396 114 17695049386232803295 350125 39 18336832992632309789 3680242 22 18189621536093467362 394071 54 18127979603115295953 4073 2 18194687201159032704 508180 173 18337973229019037730 5265222 85 18190482595526363132 653340 110 17908139137847544036 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 728.65 13.81 6.38 1.34 4.5 0.35 -0.05 7.69 -2.35 -5.46 -0.99 -0.4 0.29 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1593.191 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 34 62 35 64 70 84 12 110 105 49 57 46 56 18 48 100 103 109 85 111 29 107 66 40 24 97 78 80 73 44 52 91 82 69 3 99 74 54 93 75 6 89 28 102 96 67 51 43 32 26 88 47 2 33 9 15 39 55 90 38 20 79 106 42 7 92 25 60 65 36 23 98 16 83 13 59 108 72 11 41 63 22 94 76 53 5 101 77 37 58 21 71 19 87 95 68 61 104 86 31 8 45 17 14 30 81 27 50 4 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.08 12 0.37 13 0.37 14 0.1 15 0.71 16 -0.24 17 -0.15 19 -0.15 2 -0.57 20 0.44 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.11 26 -0.15 27 0.16 28 0.16 29 -0.15 3 -0.02 30 0.14 31 -0.15 32 0.14 33 0.04 34 -0.15 35 -0.14 36 -0.15 37 0.18 4 -0.84 47 0.37 48 0.15 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.05 61 0.15 62 0.15 63 0.15 7 -0.62 8 -0.41 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 7 acceptor 1 8 acceptor 5 1 33 34 35 36 rings 5 3 8 25 31 32 rings 5 6 16 17 18 19 rings 6 17 18 23 24 26 29 rings 6 4 9 10 11 12 13 rings 6 7 14 21 22 27 28 rings 37 0 0 0 0 0 0 0 1 2