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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 -1.7751 -0.7677 3.1165 -1.9674 4.5052 3.9285 -2.5805 0.7139 -3.9285 -5.1663 -2.2696 -0.6426 -2.3794 4.7663 -0.9234 -0.843 -2.6388 -1.8978 1.1953 2.9539 2.9867 3.1535 3.0921 2.6811 3.5407 -3.6887 -3.7985 -2.2928 -3.295 -1.869 1.167 -3.2477 3.6522 1.7004 1.0788 1.7397 2.5779 2.0638 3.1493 4.6334 -4.46 -3.231 -1.5799 -3.9602 -0.8048 0.8759 0.6747 -2.8456 -4.2393 4.4988 3.6437 1.2004 -3.2465 -5.6772 -1.3751 3.4701 0.1007 -2.3593 -0.4564 -0.1482 2.3103 3.4182 0.5022 -0.1488 2.6812 0.8665 1.1104 3.2222 -3.0936 -1.9687 -1.171 2.7422 -1.5159 -2.2227 1.5868 4.999 3.4434 2.8931 -5.0122 -1.3646 -3.6101 2.2326 0.9012 1.8622 -0.0631 -1.7633 -1.7613 -1.325 -0.4374 -0.0234 1.9064 -0.4717 -2.3798 -1.6255 -2.8032 -3.9168 3.0172 0.6917 2.4964 -0.1542 -1.1331 -2.6098 -2.1193 0.3866 0.124 1.626 1.206 0.468 -0.646 3.5196 1.5819 -0.827 -3.6747 -1.2093 -0.8817 -4.3543 -2.9695 -1.5159 2.1426 5.3965 -1.8367 0.696 1.6438 0.7945 0.1227 -1.8299 -1.1184 1.3154 -1.3344 1.001 -2.7226 -0.767 3.1725 -0.9527 -3.0066 0.3607 -2.31 1.5322 -0.1097 0.2463 -0.5325 0.0264 -0.6919 1.4258 0.3927 -0.8694 0.6566 -1.308 1.2474 -0.6257 1.5814 2.7726 -0.4486 0.7876 0.6994 -0.0106 -0.4724 -1.0115 2.1872 0.4153 -1.3271 1.0563 -1.0533 0.9585 -0.84 2.5992 0.903 3.1649 3.201 0.6154 -2.4236 1.3153 -0.9566 0.6724 -2.971 -1.0277 1.1342 4.1447 -3.6663 -0.2062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021B500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.8159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 121.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17344323606560577048 12156800 1 17115565732682284951 12596599 1 17704079537518252298 1361 2 18049997002803416731 14279260 333 17398121456890304714 17809404 112 18055323917437812946 19930381 70 18340762762326261331 20764821 26 18411410687946779970 20775438 99 17548360009703035039 20775530 9 18408321064504535802 238 59 18120344770080842430 25265897 201 17335292140772768643 2818148 4 18200607916333257562 35225 105 17617125524008746635 3737641 26 18341622541848670812 469060 322 18267011950361770625 6287921 2 18410581703429930110 66674814 147 17188372485054924071 70251023 43 18340481175638663811 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 638.82 8.35 6.1 2.45 1.07 0.16 -0.1 -4.12 -0.13 1.36 -0.45 -2.4 0.73 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1303.913 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 370.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 107 106 88 50 65 128 74 2 39 46 66 82 90 36 121 86 81 52 55 122 28 23 10 78 103 57 24 85 71 83 40 3 99 59 60 33 95 70 109 94 48 111 108 87 15 11 22 127 75 125 26 21 96 110 124 67 105 5 6 12 123 43 79 17 30 29 80 84 54 114 102 63 18 98 64 118 97 35 116 47 58 31 112 89 61 77 68 72 8 119 20 120 42 49 113 32 92 51 34 19 126 25 9 104 27 38 14 53 100 73 117 76 56 62 16 45 91 69 37 7 13 93 101 115 44 4 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.68 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 -0.7 19 -0.57 2 1.51 20 -0.47 21 -0.49 22 0.28 23 0.28 24 0.28 25 0.58 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.69 34 -0.04 35 -0.14 36 0.62 4 -0.56 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.4 56 0.37 57 0.15 58 0.4 59 0.5 6 -0.68 60 0.5 7 -0.55 8 -0.55 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 24 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 5 3 22 23 24 25 rings 6 20 21 33 34 35 36 rings 6 4 26 27 28 29 30 rings 36 9 9 0 0 0 0 0 1 3