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54 55 56 57 58 59 5.6067 3.5768 2.4165 4.8389 5.2794 6.8748 4.4146 1.2013 -3.2253 -0.2466 -0.3414 -2.6553 5.8134 2.5248 2.9929 4.4943 4.7706 -4.6542 -5.3148 -5.1581 -6.7965 -5.3897 5.0471 -7.7792 -6.857 -7.5422 -0.0388 -0.9224 -2.2765 1.0246 -1.6786 2.38 2.7515 5.0521 5.5865 -4.8164 -4.7927 -5.1462 -4.4385 -6.0681 -7.0898 -6.9313 -5.0309 -4.7829 4.1903 5.9285 -8.7774 -7.833 -7.4367 -6.906 -8.5265 -7.0102 -2.9064 1.8516 2.8486 5.8028 -2.018 4.9753 6.6461 -2.9784 0.7018 3.1594 3.2431 -1.4505 -2.9738 -3.4897 0.8031 -0.4122 -0.8865 2.6482 1.8729 -3.8492 1.5306 1.9452 2.0356 0.8719 -0.1683 -1.4719 0.4423 -1.3829 -0.5489 -0.4354 -1.0358 -0.9099 -1.7589 1.3553 0.2913 0.5866 -0.5448 2.8098 2.3854 1.1663 2.0072 1.0847 0.5684 -1.813 -2.2741 1.1897 1.0214 -2.359 -0.6658 -0.0715 -1.4535 -0.7322 -0.3348 -1.3162 0.0476 0.0067 -1.4704 -2.0333 -2.7055 -1.3536 -1.2265 3.402 3.2392 3.8283 -3.978 -3.6207 0.1354 -0.9198 1.4452 0.1421 -0.3543 0.8416 0.7872 -0.3681 -0.4772 -0.2325 -0.708 -0.7467 -1.327 -0.3837 1.0074 0.8199 -0.1234 -0.597 -1.0546 0.7188 -1.4106 1.8641 0.6064 -0.2927 2.1061 1.033 -0.5175 -0.4303 -0.5525 -0.2 -0.8114 -1.0552 1.7411 1.7603 -0.8236 -1.3956 -1.9607 -0.3274 1.0768 0.5309 -1.82 -2.2299 2.7861 1.7499 1.2206 1.2485 -0.6564 -0.1486 2.2731 3.0489 1.4358 0.8885 -0.2748 -0.0558 2.2818 0.0133 -0.9674 -1.9083 -1.885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436AB5900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.0337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117089 54 18123474878402906934 11796584 16 16298659594872905249 12120059 9 17969484061506020843 12236239 1 17845657079465989029 12422481 6 18060417975989094167 12623949 98 18412549786688907342 13533116 47 18413105078541565978 13540713 4 18263061259260681252 13782708 43 18335422326748935502 14347332 77 18337104558275547596 14598715 104 13398639316724830811 14849402 71 17700698634407205057 15183329 4 17917998308295198543 15328684 2 17275117110888735819 17492 89 18338509738921650172 20715895 44 10231751185087759938 21130935 74 18340769347065208723 21682296 61 18408605838343047583 2303208 19 18040434391093547167 23522609 53 18196684897437898109 23559900 14 17821734944064823734 23569914 152 17399476102221975847 23569943 247 18338514141110856211 25269216 80 14346090715609647091 34797466 226 16660645197402831581 4073 2 18123748913767318674 4408954 64 14116125535215644622 50009960 94 17679841753468679578 5104073 3 18201718423072615080 513202 73 18408882898214769037 86090 222 17894634746972782258 9962374 69 18338504327125999470 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 576.71 21.4 3.92 1.38 17.33 1.35 0.46 18.21 4.25 -9.26 0.01 1.9 0.24 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1201.776 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 327.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 42 34 18 44 141 38 51 94 121 66 77 114 112 20 36 96 48 41 82 93 119 105 68 88 126 136 89 74 110 92 63 102 23 39 127 133 90 116 118 80 56 37 123 106 107 95 52 87 60 17 32 134 104 43 15 131 130 139 81 19 113 29 120 97 49 67 73 27 129 99 103 59 83 13 91 40 57 101 71 10 55 111 85 69 79 128 16 54 14 64 124 132 24 109 138 33 76 65 30 12 46 47 75 122 50 117 108 58 31 21 6 28 78 53 125 98 135 86 25 61 72 137 5 8 26 35 70 115 22 45 11 2 62 7 100 9 4 84 140 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 1.62 10 -0.57 11 -0.57 12 -0.62 13 -0.98 14 0.54 15 0.28 16 0.28 17 0.28 18 0.37 2 -0.56 23 0.28 27 0.11 28 0.23 29 0.41 3 -0.68 30 0.04 31 0.47 4 -0.68 5 -0.46 53 0.4 54 0.15 55 0.4 56 0.4 57 0.15 58 0.42 59 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 3 11 12 31 cation 3 8 10 30 cation 3 8 11 27 cation 5 2 14 15 16 17 rings 5 8 10 27 28 30 rings 6 11 12 27 28 29 31 rings 31 4 4 0 0 0 0 0 1 3