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-0.7324 0.0176 -0.962 0.9816 -0.0703 -1.4563 -2.8607 0.737 -1.2926 1.5138 0.1517 -0.5782 1.0157 2.5255 1.8188 1.107 -0.2558 2.7215 2.4076 1.8728 -2.0813 -1.8703 -2.7108 1.2742 -1.399 -1.4668 1.9669 0.0894 1.7117 -0.846 -2.4101 -1.6857 -3.6201 -3.3917 -2.3293 0.4692 1.7481 0.6876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0437D0D000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.9821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.709 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 18340771416843618129 11488393 25 18335717022009978419 11582403 64 17056366111251591792 11763715 3 17202196318649799451 12156800 1 16628250359961289366 12160290 23 17398987214536445290 12422481 6 17823396323420199808 131258 43 17912097057854796078 13540713 4 18040437677545278401 140371 6 18267585697995044947 15420108 30 18120633967741035184 15475509 8 17548132230798120745 15664445 248 18198628722494785926 15927050 60 18195805400500178314 17909252 39 18337954468026830393 1813 80 17979067189883519643 20642791 13 17906161854810272050 21033648 29 18051966210596090665 21120745 212 17476935558358853326 21304303 282 17837190933820254470 21344244 181 17985290674393755415 21857420 4 17832978356470125524 22182313 1 17604449461048358891 22393880 68 18339930415107643503 23419403 2 17533467111740720004 23559900 14 18263353703852189651 255183 313 17547310237822813323 3298306 158 18334863865131160626 38695281 34 18339355374573403034 4017518 198 18341334492152671598 44802255 64 16739229553521429462 46194498 28 18115865205696992327 495365 180 18410847797907051768 5265222 85 17755033217934010260 57527585 103 16742047365299757922 6443956 14 18192989327144445698 6669772 16 18270684293808521092 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 589.82 10.04 6.55 1.81 17.64 6.33 -0.86 -6.74 -3.12 -11.14 -1.36 -1.07 0.37 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1274.465 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 112 76 18 40 137 96 87 114 106 127 136 8 135 89 119 62 69 120 109 116 98 24 72 129 3 113 84 92 78 66 56 108 41 31 46 83 128 4 23 6 30 133 55 81 97 132 131 10 88 122 65 25 54 121 118 75 26 48 42 70 117 111 67 71 82 94 35 103 130 44 79 5 95 33 17 86 34 134 59 61 51 125 45 85 43 57 2 21 126 60 90 12 13 64 110 107 77 19 16 22 49 105 28 14 27 32 80 9 11 47 36 68 50 39 100 99 53 124 63 58 101 29 93 7 20 123 104 38 52 73 115 74 15 37 91 102 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.56 11 0.41 12 -0.14 13 0.31 14 -0.15 15 0.28 17 0.31 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.14 29 0.28 3 -0.36 30 0.28 4 -0.81 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.28 7 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 4 6 7 8 9 10 rings 6 5 12 13 14 16 17 rings 30 1 0 1 0 0 0 0 1 1