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-0.4711 2.18 -7.6352 -4.3154 -0.3835 0.4073 3.1519 1.8428 -7.0355 -6.4437 -5.952 -5.3109 -4.8265 -3.0033 -2.7556 -1.9426 -1.4398 -0.6632 -1.1367 1.7691 2.6708 1.2398 3.5121 2.9609 3.1455 4.8031 3.9625 3.7984 4.0129 4.313 5.0487 4.4961 -7.8072 -7.2239 -6.0622 -5.5401 -6.385 -4.8591 -5.7194 -5.1929 -4.0447 -3.556 -2.1086 -2.0457 -0.4495 0.1546 1.9019 2.0752 2.5552 5.6206 4.8711 4.0498 3.5541 4.1796 4.9835 4.9674 4.2653 6.0117 5.064 4.1736 4.1346 5.59 4.0942 3.6475 -0.7938 -0.4194 0.8135 -1.331 -2.8205 3.1121 -1.2736 -0.1052 -2.2611 0.5707 -1.573 -0.008 1.2775 -0.8832 1.6361 -0.4279 3.0078 -0.9835 -2.1526 3.5745 3.0075 -2.4836 2.788 2.7767 -3.8706 -3.57 2.245 -4.2821 1.2999 -4.6118 -1.7744 0.6355 -0.465 -2.7402 -3.0472 1.323 1.0895 -1.2312 -2.3161 1.9858 -1.8872 3.4834 2.9527 -2.3135 -0.6758 -0.1354 -1.9205 3.1363 3.356 -3.8608 2.3781 1.1739 2.7505 -5.1313 0.9076 1.1808 0.6875 -5.6574 -4.1734 -4.5745 -0.0056 1.478 -0.5226 0.177 -0.6112 0.0604 -0.9733 -1.0284 0.6021 1.3759 0.1948 0.6028 -0.5764 -0.086 -0.5545 0.1203 -0.7996 -0.1549 -1.3031 -0.1849 0.0991 0.0443 0.6078 1.4131 -0.7035 1.2863 -0.7128 1.6409 -1.7689 0.5631 1.6128 -1.893 1.1951 1.5836 2.3395 1.0915 -0.4336 1.2613 -0.2735 -1.5528 -0.7713 -0.7407 0.4997 -1.6888 -2.1545 0.1077 -1.2297 0.4398 2.2468 0.6494 2.2155 2.6564 -2.7541 -1.6185 -1.784 0.7282 2.2702 2.1191 0.7055 -1.8635 -2.8291 -1.9033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B36400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.6832 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18336265661665190373 11014199 57 18122909724913802536 11513181 2 17841684384956564228 11534866 41 17896040026207642403 12342043 65 17270882732855200822 131258 43 17986404304459774406 13140716 1 18049717718075371736 13540713 4 18115291303424420789 13692114 37 17834389399578288635 13785724 45 18340495443598447317 14028597 1 17774727553523729888 14114211 68 18044682964306102564 14739800 52 17703791470389599185 15264996 154 18333736793442661642 15324884 4 17696442141253336942 15328829 1 17630313367673917429 15927050 60 18194689399955513167 1979834 28 18338512049239665144 20028762 73 17907295807907518343 21049683 271 18337962203874834230 22311459 1 18264491870281153133 23559900 14 18265603308636782415 249999 5 18410855507399175984 255183 451 18270125608499597470 4144715 1 18334862706286582505 5104073 3 18341065068854044603 5385378 56 18340210790103585177 59755656 215 18263926708556523213 6700243 42 17411647717437775038 70251023 43 18335709277962234907 9961470 85 18124864668915027192 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 634.07 15.09 7.04 1.5 27.78 1.59 0.04 10.85 3.21 -13.39 -0.56 -1.8 0.07 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1315.861 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 365.3 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 2 99 85 88 97 20 37 86 119 108 73 68 82 10 50 47 107 75 95 120 84 98 11 123 83 80 122 59 106 101 16 96 61 34 102 40 56 30 93 87 14 91 31 126 9 100 5 57 64 28 94 114 103 36 18 13 43 105 115 60 67 21 66 69 42 117 116 38 90 104 111 71 58 109 17 76 48 110 77 65 7 74 6 92 45 113 89 46 79 81 62 121 127 72 33 124 118 41 112 39 19 128 63 27 29 12 32 35 25 44 49 53 54 55 23 15 26 70 51 24 52 125 78 22 4 8 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.29 12 0.37 13 0.37 14 0.1 15 -0.15 16 -0.15 17 0.17 18 0.41 19 0.37 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.14 24 -0.15 25 0.05 26 0.18 27 0.17 28 -0.15 29 0.18 3 -0.34 30 -0.15 32 0.14 4 -0.84 42 0.15 43 0.15 46 0.4 49 0.15 5 -0.62 52 0.15 56 0.15 6 -0.87 7 -0.62 8 -0.57 9 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 31 hydrophobe 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 8 22 23 25 rings 6 4 9 10 11 12 13 rings 6 5 14 15 16 17 18 rings 6 7 21 24 27 28 30 rings 32 0 0 0 0 0 0 0 1 2