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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 2.3564 -1.8651 2.518 0.3763 1.8389 0.4056 4.1111 -2.3071 -5.7122 1.9632 0.8935 0.4121 -0.0354 1.5833 -0.143 1.529 -1.4889 2.8025 -1.1419 -0.0713 5.2367 5.6189 6.5059 -1.6783 -1.1976 6.4722 7.0753 -3.7495 -4.2585 -6.3355 -6.2341 -7.7735 -7.7073 2.9656 0.3887 0.2236 0.1495 2.4137 1.4117 0.7581 2.1402 -1.5739 4.9883 4.2974 -1.8891 6.2283 6.3318 7.2237 4.7577 -2.494 2.7473 -1.5977 7.2439 5.848 6.7905 8.1693 -4.1206 -4.0722 -3.8442 -3.8876 -5.7612 -6.2922 -5.8816 -6.098 -8.1037 -8.3019 -8.404 -8.2014 -3.469 -2.0247 0.4402 2.5767 -0.4852 1.1122 -0.124 -1.6316 -0.1873 -0.8623 -1.9697 -0.4691 -1.7967 0.3907 0.755 -3.3602 -1.8407 -0.0245 1.4792 2.2076 0.3091 1.7511 -0.4588 2.6094 2.9701 1.6603 0.2553 -1.6035 -0.1949 -0.2181 1.0211 0.1855 0.9969 -1.1957 -1.8343 -0.4323 -2.6069 1.1088 0.1533 -4.1358 -3.5283 1.2335 0.1887 -0.4339 -1.4945 2.1548 -1.5226 -0.3789 2.4128 3.1572 -4.3592 3.8178 2.4364 1.7971 -0.2702 0.284 -1.9886 -2.2894 0.1336 0.5079 1.9267 -1.208 0.5097 1.0082 2.0082 0.5043 -0.6987 0.7671 -2.276 -1.4164 2.4464 -3.0497 0.4513 -1.2282 0.8847 0.8352 0.4133 -0.9532 -1.1275 0.7294 0.0983 -1.7537 0.0142 -1.1336 -0.2618 1.3387 0.5451 -1.9644 1.6755 1.3671 1.3262 -0.1611 -1.3546 0.1051 0.1015 0.7518 0.4838 1.7362 -0.2243 1.4454 0.1552 -1.2273 -2.0914 1.8079 0.8181 -1.7236 -2.8104 -1.1865 -0.2404 1.5086 2.7354 -0.0606 1.7506 2.1851 1.1353 2.1521 1.2308 0.2973 -2.2637 -1.8981 0.0863 -0.7858 -0.8172 0.1353 1.7071 -0.0401 -0.4787 1.2396 0.1774 2.2005 2.4211 -1.3102 0.291 -0.6232 1.2951 2.2683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.67 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18131070446391672536 10190108 129 17894345554171487858 10906281 52 18336274529949353371 11297750 10 17977110059075874150 11578080 2 18129111017612583416 12422481 6 18261389009105799789 13540713 4 18122624942421903885 14028597 1 16878218684437478737 14400156 260 17822594749294767421 14674994 50 14924239247688317832 14840074 17 18334572494940164020 14849402 71 16733839725171508485 15131766 46 16555349475086597208 15183329 4 10159702416970612688 15238133 3 17530972371592270923 15461852 350 18131064987826284367 15840311 113 18334857276715229657 15849732 13 18259703415268102649 17980427 23 18337668745242938239 20465049 17 10447926166098289717 21033648 29 18058156396730035466 21344244 246 11527407994931127060 22121540 332 18059014973472048748 22182313 1 18265048025374181751 22224240 67 18060412534302115291 23419403 2 17985830320144551590 24771293 8 18412545406139081281 350125 39 18413103992157849192 4093350 32 16343431613170012774 46939830 39 18200877391130218129 552612 73 18199755739166614628 57527452 28 15357696375269041634 58260988 393 17168135707294709220 6523845 18 12247673834370847745 9962374 69 12685385110147546347 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 17.07 3.09 2.09 11.65 0.71 -0.69 -4.81 11.07 -0.61 -2.37 -1.08 -0.35 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1344.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 5 9 12 8 19 11 17 4 7 21 14 18 13 20 10 3 22 16 6 15 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.68 10 0.3 12 0.44 13 0.06 14 0.3 15 -0.03 16 0.28 17 0.57 18 0.69 19 -0.15 2 -0.57 20 0.62 21 0.3 24 -0.15 25 -0.14 28 0.3 29 0.27 3 -0.57 30 0.27 31 0.27 4 -0.57 42 0.15 44 0.37 45 0.37 5 -0.66 50 0.15 51 0.4 52 0.15 6 -0.47 7 -0.73 8 -0.73 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 1 9 cation 5 21 22 23 26 27 rings 5 9 30 31 32 33 rings 6 6 15 19 20 24 25 rings 8 5 6 10 11 12 13 14 15 rings 33 4 4 0 0 0 0 0 1 4