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49 50 51 52 53 54 55 56 57 58 59 60 61 62 1.2154 -1.849 -4.726 -2.4306 -0.6654 -2.8292 -3.394 -0.48 0.8595 0.7352 -1.6268 2.1174 1.4356 -1.8105 -3.0719 3.3581 2.0137 -3.7364 4.4952 3.1508 4.3916 -4.2731 5.5565 -3.7732 -5.6508 6.5352 -4.6511 -6.5286 7.7362 -6.0289 8.598 7.3398 -2.0126 -0.4079 0.7178 0.9161 -1.6645 -1.5626 2.5176 1.0896 -3.4601 -3.8152 3.4478 1.0631 1.6876 5.4553 3.0537 -2.4092 -6.0971 -4.3381 -7.6015 8.3257 -6.7135 8.2271 6.7397 6.7448 9.5056 8.9037 8.0564 -0.9175 -2.3256 -2.3323 4.7963 5.052 1.1093 -3.2985 3.0862 1.58 -0.651 1.6691 2.0972 3.4212 1.1878 1.223 3.505 3.8321 3.0263 1.6844 -0.0287 0.6965 0.894 -0.8189 -0.3577 -1.7616 -1.1672 -3.0632 -1.5432 -1.8483 -4.1464 -2.6266 -2.684 -3.9282 -2.142 -4.1339 -4.6612 1.1194 2.29 4.2979 1.6926 0.1164 3.3952 2.7506 3.3432 3.2588 2.6579 -0.4266 4.8261 1.2676 -1.794 -0.8896 -0.556 -5.1842 -2.4574 -2.6523 -4.7709 -4.7668 -4.5344 -4.2255 -2.7429 -1.1084 -2.1493 -4.6615 -5.1525 -5.2094 1.7698 0.1517 0.8659 0.0633 0.0098 -0.3691 0.1437 -0.2651 -0.9024 -0.1175 -1.1253 -0.717 1.2146 0.0044 -0.29 -1.1568 -0.11 0.256 -0.9897 0.057 -0.383 0.1052 -0.2113 0.0664 0.107 -0.0657 0.029 0.0695 0.1106 0.0305 1.2483 0.3778 0.0223 0.6828 -1.981 -0.7515 -2.0982 -1.3178 1.0955 1.9294 -1.2641 0.4781 -1.6311 0.229 2.6193 -1.3377 0.5286 0.0841 0.1044 -0.0029 0.0633 -0.8139 -0.0004 0.4854 -0.4472 1.2939 1.3697 1.0501 2.2013 0.0263 -0.9053 0.9151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670FD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.0572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.132 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18409450285128493508 10100884 174 18260826008599851938 10254770 206 18340198682654828167 10290309 65 17543915602835473836 10305334 12 18268998596670815903 10622 236 18187081746079964534 11135609 99 18409165494626512422 11136131 41 17834107929175970600 11607047 403 18051686939807579464 117089 54 18410299099220004150 11963148 33 18051691341662923214 12107183 9 18197799850521863505 12202916 173 17986944159915141861 1361 4 18409733954927950766 14068700 675 18334014974210461654 14725015 67 18410854391346554079 14844126 61 18264213525786728529 14866123 147 18411708673621853633 15320467 1 18410296904117221415 15400415 2 17401488148603819460 15467298 65 17899408698076498394 15803439 3 13984664767447976544 15968369 26 17468188290166104909 16992752 21 18410303510656975286 17492 89 18409167731792997788 19246450 95 18126024684811965985 19301676 85 18192710266563244079 19611394 137 18200870670454977488 208703 8 18335414698977396634 21033648 29 15697449823196123889 22956985 138 18339637962343230552 23559900 14 17980200005157090113 23569943 247 18336551607692723019 24983565 74 17826783747617573594 3146121 3 18337107982488186196 32027 91 18340200916511451935 3421961 26 18124881419814209349 397830 11 18271231765327464480 4616759 239 17842825639229260664 463206 1 18190752031810112123 50080093 196 17461430322393480730 5104073 3 18059581316333797161 5718773 13 18408321090554141862 636775 72 9510302228720006646 6441014 3 18410575114771054898 7970288 3 18410012156195485527 9896288 288 18127130771037197180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 18.93 7.83 0.96 27.03 0.95 0.12 -31.38 2.96 -4.78 1.69 0.78 0.68 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 18 48 15 33 7 28 8 32 31 9 37 19 17 22 39 35 49 29 10 30 14 36 45 13 47 24 34 23 21 42 40 41 4 20 27 25 44 43 46 26 5 6 38 11 3 16 1 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 33 3 3 0 0 0 0 0 1 4