65225436 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 16 11 6 7 11 8 9 14 13 41 42 8 24 25 9 22 23 28 29 26 27 11 12 13 30 15 31 32 33 34 16 17 18 35 36 19 20 37 38 39 40 21 43 21 44 45 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 10 11 12 13 30 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 3.3985 -2.868 -1.128 1.6627 -3.7152 -0.2382 -0.5484 1.0825 0.7705 -3.2649 -2.4097 -4.7295 -2.9786 3.0421 -5.0103 3.9396 3.5137 -6.4921 5.3091 4.8833 5.781 -1.1916 -0.3758 -0.0634 -0.7089 0.5773 1.2413 1.7667 0.9175 -3.0334 -5.0746 -5.3573 -3.238 -1.9093 -4.4469 -4.685 2.8306 -7.089 -6.8438 -6.6738 -3.4668 -4.7145 6.022 5.2509 6.8473 -2.4233 -0.7104 -0.5224 -0.1374 3.0609 -1.412 -0.0019 -0.7143 0.7178 0.6545 -0.2547 0.2026 2.1076 0.0988 -1.2072 -0.8755 1.3383 -1.5436 -0.6104 1.6035 0.6291 0.6888 -0.8642 -2.2932 -1.757 1.6495 0.9794 -1.4409 0.088 0.5182 0.2747 0.8973 2.2721 2.3252 -1.9549 -1.281 2.1082 -0.8424 -1.5066 -2.5521 4.0087 2.9716 -1.3588 2.568 0.8355 0.9802 -1.7052 -0.1798 -0.0154 0.6257 -0.9218 1.0599 -1.2388 0.7792 0.1911 -0.6545 0.0909 -0.1968 0.0004 0.621 0.4368 -0.4317 0.5362 0.441 -0.4274 0.009 1.6003 1.7157 -0.2926 -1.8477 0.2333 1.7346 -1.6933 -1.9691 1.2504 -0.9489 0.6625 -1.2497 -0.1039 0.0531 1.6652 -0.7815 1.128 -0.4998 0.9209 0.3445 0.4491 0.7778 -0.7653 0.0118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E342DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.7541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18408886261221426364 10595046 47 18335140894764199752 11287383 113 18113336439989234618 12107183 9 17759236297865392250 12166972 35 17530968020263204845 12236239 1 18342175553490323482 12403259 415 17632568357888998776 12596602 18 18040150725414529465 12670546 56 18041277686267971256 12788726 201 17704078352244377552 12892183 10 18334294249341159494 12916748 109 18341337751004123068 13073987 5 18409164385844071544 13167823 11 18409726227501128218 13533116 47 18260265243992869538 13760787 19 18340764931522226398 13785724 45 17619630185970765890 14251732 16 18261675973118929339 14251764 18 17821727261054237368 14341114 176 18334018306445830303 15788980 27 18273210876844567438 17492 89 18267022756568591906 17834072 33 18260546744733861994 17844677 252 18408329864860772872 18222031 100 14490471993414197070 19489759 90 13334726943157984079 20645477 56 17489867137676924767 20645477 70 18260266318320223330 20681677 155 11671781559606637245 21033648 29 16805588300686740284 21065198 48 18334575702795476499 21267235 1 18411705379065445814 23402539 116 18334009510743074983 23559900 14 17895755239837090745 34797466 226 17489316334339967932 350125 39 18201441398077538321 3545911 37 18187365463018833270 4214541 1 18335983081995323337 4325135 7 18335985354439133335 4340502 62 18259983808008493962 474 4 18040719212303682956 5104073 3 18339919303631610280 542803 24 18131634491118700786 54446538 1 18409166623490832148 633830 44 18337107856974240430 7495541 125 18342457092485491841 8272917 22 18336828590006436510 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.23 14.12 2.19 1.07 3.63 0.72 0.21 -0.93 -2.06 0.88 -0.43 0.27 -0.23 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 834.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 96 51 12 40 72 91 22 172 82 101 45 68 159 33 117 127 67 175 110 77 116 62 79 140 87 152 120 121 113 164 80 53 129 138 57 78 90 171 149 105 42 133 61 178 60 142 108 84 75 148 74 30 160 8 94 66 24 86 99 39 122 59 109 35 119 153 41 141 135 103 28 47 145 102 165 125 112 36 16 97 158 49 176 147 14 167 54 130 98 31 34 118 92 58 18 65 50 173 104 139 144 150 156 83 162 5 93 155 169 95 20 37 134 21 23 115 29 56 88 146 170 128 69 124 177 137 89 151 32 114 100 81 64 10 166 107 85 174 70 161 71 163 43 7 111 26 27 48 154 52 15 106 136 2 123 143 38 25 76 126 19 55 63 73 6 46 17 157 9 168 44 131 132 4 13 3 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 10 0.06 11 0.57 13 0.27 14 0.1 16 0.18 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.66 37 0.15 4 -0.84 41 0.36 42 0.36 43 0.15 44 0.15 45 0.15 5 -0.99 6 0.3 7 0.3 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 18 hydrophobe 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 6 14 16 17 19 20 21 rings 6 3 4 6 7 8 9 rings 21 1 0 1 0 0 0 0 1 1