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12 4 9 16 46 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 5.4151 3.6068 4.4955 -2.9232 -0.8986 0.5052 -0.003 5.9663 -4.9301 -4.1141 -6.1555 -4.0601 -4.9757 -7.0136 -6.1972 -4.8657 -1.857 -0.6707 0.1874 1.5693 1.4569 2.8245 2.5764 -1.1203 3.9426 -1.9854 3.8187 -2.5019 5.2303 -3.59 5.6484 -1.8745 -4.0507 -4.2779 -2.3351 6.9028 -3.4233 4.8079 7.1799 7.6894 -5.2968 -3.286 -3.6694 -5.8385 -6.7986 -3.6984 -4.3772 -5.302 -7.4586 -7.8425 -6.8262 -5.8726 -5.3906 -4.2479 -5.6078 -3.222 -1.5249 -2.1757 0.5474 2.931 2.5197 -0.7379 -1.7129 -1.3911 -2.8115 4.6774 -1.0239 -4.9005 -3.6766 -4.5158 -5.2367 -1.846 7.2866 -3.7822 7.754 8.6703 -1.92 -1.8673 -0.0162 -0.8852 1.2227 -0.7209 3.264 -0.47 -2.113 -2.955 -2.891 -1.6673 -3.4576 -3.3938 -4.2227 -0.8358 -0.8616 -0.0642 1.9006 -0.0143 1.3408 -0.6096 2.0698 4.022 0.1085 4.4867 1.4497 3.3467 -0.5452 2.5805 -1.1837 3.0639 1.5315 2.8642 2.0149 -1.7838 1.2487 -1.2442 -1.0648 -1.7277 -1.2256 -2.373 -3.8153 -3.7438 -2.2626 -2.5681 -4.1044 -2.6052 -2.5382 -3.996 -4.5092 -5.1515 -0.0117 -0.3991 -1.4457 0.0649 -1.8846 -0.4146 3.6397 -1.6605 3.1203 4.914 3.4943 5.1587 5.1096 2.0243 3.6495 0.9296 2.5219 3.9253 2.3352 1.794 -2.2994 0.4317 -0.9927 -2.1882 -2.8934 -1.6871 -2.3851 1.1047 1.313 1.5556 0.5599 1.6432 0.4129 -0.5774 0.9112 1.5867 -1.7337 -0.2475 -1.2342 2.5791 2.0943 1.6214 0.8965 1.1357 0.7841 1.0362 0.3465 1.0203 0.6018 -0.1505 0.2565 -0.9941 0.5117 -0.5765 -0.6447 -2.2073 -1.3721 0.7183 -3.003 -0.6395 -2.5854 -1.8745 1.6106 0.5056 -0.1212 -0.9981 -0.0606 1.5247 1.5356 2.1014 -2.3851 -2.3424 -0.7706 0.1416 -2.0845 -0.7492 2.0825 3.3692 3.104 0.8903 2.3111 3.0412 -0.2035 1.3047 0.0776 1.5314 1.7732 -0.7855 0.2093 -0.0814 -2.546 -1.0641 1.5644 0.8328 0.7756 -3.9472 -1.5151 -3.2045 2.5285 0.5327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423A22800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.5266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11331351 85 18200048321303670369 11477941 20 16877949316936821292 11513181 2 18049725423831906109 12422481 6 14907637665648562149 131258 38 16411526799725860799 13690498 29 18334292072003964271 13782708 43 18408603694806571274 14556957 393 17385446522751006303 15183329 4 16226049973104799762 21641784 216 17530971301818418845 21792965 158 15721936174827065878 21792965 68 11241974785514557078 23536364 44 18261101972473118385 4066623 53 18114460183790885364 42767 28 15068612842529727855 5080951 261 18337943498316268761 513202 73 18410855490773532495 7237137 82 17968106291272733192 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 776.45 18.61 5.49 2.62 19.68 2.39 -1.34 -23.12 -2.38 -10.78 -1.68 -0.67 -0.18 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1682.163 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.9 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 88 130 93 97 21 110 67 101 85 107 62 126 4 52 99 98 30 55 119 46 83 105 78 60 48 45 90 15 125 34 39 47 87 76 32 20 14 74 94 50 115 2 124 24 75 12 26 35 116 89 84 96 128 25 6 42 112 91 5 18 29 65 44 58 28 10 114 77 54 36 38 104 103 118 117 102 122 51 40 64 3 13 68 56 9 113 82 108 17 129 43 23 106 19 81 111 123 7 27 95 57 71 73 31 66 61 69 80 86 8 132 72 41 11 79 120 131 100 70 33 59 92 37 127 109 22 16 121 49 53 63 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.34 12 0.27 17 0.41 18 0.48 19 0.41 2 -0.34 20 0.31 22 -0.15 23 -0.15 24 0.37 26 0.14 27 -0.15 28 -0.14 29 0.31 3 -0.34 30 -0.14 31 -0.14 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 1.16 39 0.16 4 -0.9 40 -0.15 5 -0.62 56 0.36 59 0.4 6 -0.62 60 0.15 61 0.15 66 0.15 67 0.15 68 0.15 7 -0.87 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.62 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 11 1 4 cation 1 4 donor 1 7 donor 1 8 acceptor 3 5 6 18 cation 3 5 7 19 cation 6 20 21 22 23 25 27 rings 6 28 30 32 33 35 37 rings 6 5 6 18 19 20 21 rings 6 8 29 31 36 39 40 rings 6 9 10 11 13 14 15 rings 40 1 0 1 0 0 0 0 1 27