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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 0.4436 -3.4419 -0.6935 -5.3552 1.8625 -1.2204 -3.1914 2.7523 3.2969 3.8898 4.3128 4.9047 5.4405 -0.0175 0.7743 -2.3072 -2.8737 -2.387 0.798 -4.3617 -1.1534 -4.4041 0.5562 1.8045 -1.604 1.3209 2.5694 2.3276 -0.5159 -2.7852 3.1458 -2.5876 -1.2998 2.1618 3.7811 2.4749 4.4101 3.4911 3.8151 4.7335 5.7366 4.4394 6.0384 6.1108 2.0688 -0.2476 -1.3272 -2.717 -2.4203 -4.9387 -4.7689 -1.8745 -0.1932 -2.9759 2.0209 1.1374 3.3504 -0.6013 -1.4909 -0.2955 -3.6789 2.5435 3.9867 3.5405 -3.2947 -0.6971 1.7077 0.5661 -3.4284 3.697 1.8012 -0.0043 2.9261 2.826 3.6878 2.2142 2.9398 1.4685 2.3497 0.2851 1.3243 1.9066 1.5616 0.7676 -0.9584 1.8915 -1.1512 2.965 -1.7473 -1.3139 -2.4208 -2.8917 -2.4582 -3.2471 -1.3867 -2.8055 -4.4701 -4.1347 -4.4676 3.4715 4.5772 4.0439 3.0169 1.5316 2.1393 3.6262 1.1242 0.5728 3.1633 1.7649 1.3901 0.751 2.3782 0.5255 2.2079 1.0287 2.2586 -0.9592 -1.2307 3.5312 -0.7358 -3.5097 -2.7244 -2.1359 -1.3415 -0.432 -2.2069 -5.2593 -4.235 -4.877 -4.7702 -5.3555 -1.9462 -1.2484 -0.9768 0.288 -0.1096 -0.7825 -0.1654 -0.609 0.5351 -1.4336 1.3983 -0.5671 0.557 -0.0412 -0.8258 0.3244 1.6885 -0.641 0.2263 1.5739 -1.692 0.5142 1.3509 -0.6716 -1.0294 1.5775 -0.4449 0.6797 2.3262 -0.4384 0.9221 0.0059 -0.3453 -1.2711 0.1121 1.1678 -1.9717 -2.1935 1.9581 2.1421 -1.1919 -0.1386 0.128 1.1968 0.7958 0.9203 0.3808 1.9931 2.4505 1.2272 2.5191 -2.4983 -2.2042 -0.9517 -1.5653 2.4533 -1.1521 3.1216 1.8371 2.8138 -0.3374 1.385 1.582 -0.0151 0.5189 -0.2229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315A80200000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341331197533518863 10190108 129 18046651132969345659 10930396 42 17046798294495625224 1100329 8 18339643326740727358 11421498 54 18196645427152106363 12788726 201 17760937637675539188 13140716 1 18268710511623333773 14178342 30 18338238300782467636 14705955 166 17696451251048291240 14713325 29 18198063788060329710 14790565 3 18268149755965424285 14955137 171 17906178347505871567 15420108 30 18408598141398007104 15439362 3 18339074879150539616 15664445 248 17622172269247566342 15927050 60 18410862053388433494 17349148 13 17608644248000148620 20600515 1 17841135672382359382 20642791 35 18267591209049573286 20739085 24 17979069384305670946 21796203 349 17762086257843430978 23558518 356 18336270162141608878 283562 15 18050562142757077175 3027735 51 18194404626501538602 469060 322 17978240683446053841 563151 40 18120405221982845932 6004065 56 17904758878685398721 79837 15 18264489675230423008 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.7 8.75 6.92 1.66 5.41 3.84 -0.34 -10.34 -1.01 -2.63 -1.35 -0.14 0.06 -1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1371.777 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.5 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 3 50 111 22 8 16 130 115 60 99 122 72 98 126 53 77 95 84 134 127 6 63 107 70 38 97 55 7 19 125 79 135 65 129 64 2 69 25 109 104 78 136 35 88 121 57 27 76 1 67 87 32 68 71 120 131 93 82 42 100 73 13 110 139 74 46 114 112 138 5 21 106 119 45 105 4 86 40 96 118 18 113 102 61 17 132 81 24 117 12 80 39 92 101 14 137 15 47 43 89 124 75 128 94 48 58 66 20 90 36 83 59 51 29 123 108 31 103 116 91 30 54 33 52 56 37 41 11 28 133 34 62 23 9 85 26 44 49 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 14 0.5 15 0.57 16 0.36 18 0.57 19 -0.14 2 -0.57 20 0.06 21 0.48 22 0.57 23 -0.14 24 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 30 -0.15 31 0.14 32 -0.15 33 -0.01 4 -0.57 45 0.37 5 -0.73 54 0.37 55 0.15 56 0.15 57 0.15 6 -0.66 61 0.15 65 0.15 66 0.15 7 -0.73 8 0.3 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 3 25 30 32 33 rings 5 7 16 17 20 22 rings 6 19 23 24 26 27 28 rings 6 8 9 10 11 12 13 rings 33 2 2 0 0 0 0 0 1 6