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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 -3.874 -5.8795 -0.6768 -0.8881 1.6542 0.9216 2.5817 0.699 0.2037 1.4114 1.3939 2.7475 2.0496 1.3463 -0.1558 0.641 -1.3111 3.8587 -0.8491 -2.3783 -1.4163 -2.1078 4.196 -1.6916 -3.6577 -2.8041 -3.1143 4.9292 3.7754 -3.0775 -4.6579 -3.633 -4.3873 5.2418 4.0879 4.8212 0.7088 0.4384 0.753 2.1406 3.387 3.2522 1.2905 2.8294 2.4137 1.2359 -0.4726 0.6999 0.9433 0.9372 -0.95 -1.7185 4.6764 3.8482 0.7905 0.6753 -1.2718 -3.8837 -3.246 -2.9105 5.3002 3.2003 -4.7117 -5.167 5.8197 3.7597 5.0657 4.601 -1.2423 1.3324 -2.6382 1.4153 -4.4733 -1.1624 1.188 -2.6081 0.463 -3.2771 -0.1516 -2.398 2.5456 -3.3247 3.2105 -2.5917 -1.4072 3.098 -2.2634 2.1709 -2.2936 -0.3122 3.91 -1.8948 2.0871 -1.9986 0.7971 -0.4074 3.8157 -1.5882 2.9077 -1.6443 1.8114 0.6069 1.7163 0.5738 -1.5635 -0.2938 -3.5752 0.6788 -0.5767 -2.2151 -2.9688 2.4627 3.2084 -4.3546 -3.3696 4.2625 2.7211 -1.6566 -3.2146 -1.5345 -2.344 1.7452 -5.0979 4.625 -1.8496 1.3812 -2.0352 0.8755 -1.2647 2.8375 -1.4082 2.6713 0.5333 2.5052 1.3724 1.129 -1.6825 -0.7083 -3.4687 -1.0719 -0.9626 -1.2982 0.2235 -2.4337 -0.4532 -2.0093 -1.5207 -1.0298 1.5238 0.1453 2.1939 -0.2886 -0.0041 1.1897 -0.8881 -0.1847 0.6881 0.7665 1.6253 -1.027 -1.1079 0.2668 2.0145 0.6355 0.7019 -0.2634 -0.6636 1.1719 2.9197 2.4984 -0.3906 0.4599 -2.8718 0.2899 -1.7125 -2.8889 -2.2897 -2.0449 -0.8061 -1.8978 1.3163 2.2067 0.2031 1.0812 2.6391 2.9984 -1.0124 0.2809 -3.7709 -0.3696 1.4695 2.6877 -1.7251 -2.1749 -0.7512 2.3545 -0.3677 -1.3817 0.846 3.9524 3.2036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E252700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.8996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.969 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17548979309495496931 10816530 23 17631440169022783887 1100329 8 17829629261717325879 11479125 193 16485539191850916216 11578080 2 18059584541916922849 12156800 1 18337684030873399192 12422481 6 18334018268049477531 12788726 201 18264226844459025901 13140716 1 18046635769734378639 14705955 166 18271801346019781880 15968369 153 18270976657081279929 16114785 44 17627472194851767712 161222 10 18115031792483044080 19315092 285 16372985575276552627 19734167 9 18263641775714043732 20764821 26 18338524143972968189 21033648 29 17914897775921555042 24941158 1 16844740698844957070 3052486 1 18260829263429615626 392239 28 18341324479586969848 469060 322 16443887402705759496 5171179 24 18202005374660200750 56638632 10 17558532858275765960 57527358 35 15481018715995107591 6004065 56 18053087704477722047 653340 110 18412546483484756545 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.86 9.73 6.1 2.57 2.04 2.41 -0.17 1.09 5.59 -5.38 0.87 2.23 0.06 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1512.738 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.6 Conformer RMSD 7 2012.11.26 1.6 Diverse Conformer ID List 6 2012.11.26 1 2 79 17 75 27 47 67 28 62 49 4 35 21 50 78 24 70 74 12 69 41 39 93 83 91 20 76 8 90 32 92 59 82 33 56 23 71 22 25 7 19 94 51 64 54 10 43 53 72 95 87 5 26 34 37 31 38 60 86 16 13 52 29 88 15 80 48 55 44 36 66 18 68 11 46 77 42 30 85 58 63 6 57 73 89 40 3 65 45 9 14 61 81 84 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.19 10 0.28 11 0.28 12 0.27 13 0.27 16 0.14 17 0.14 18 0.41 19 -0.14 2 -0.19 20 -0.14 21 0.08 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.68 55 0.4 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 6 19 21 24 26 30 32 rings 6 20 22 25 27 31 33 rings 6 23 28 29 34 35 36 rings 6 3 8 14 16 19 21 rings 6 4 9 15 17 20 22 rings 36 4 3 1 0 0 0 0 1 1