69247015 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 16 8 8 8 8 8 7 7 7 6 6 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 7 11 28 1 1 11 8 10 12 29 1 1 18 9 16 20 33 3 1 19 15 34 21 24 35 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 0.2258 1.9143 -2.4787 4.6855 4.3683 -4.9871 1.9863 -0.9648 -4.4477 0.9877 0.245 1.5213 2.9982 1.8018 2.9756 -2.2485 4.0832 -3.3456 4.0445 -3.7847 5.3328 -3.6704 -4.3033 6.4364 -4.0747 -4.7077 -4.5934 1.3746 0.1162 -0.883 1.6056 2.0469 -2.9578 3.7538 5.6558 -5.1706 -4.1159 5.4185 -3.2674 -4.4051 6.0641 7.0841 7.0413 -3.9827 -5.1107 -5.3194 -0.9115 2.9927 2.328 1.6355 0.1777 -3.7789 0.9442 1.7177 2.5663 0.6957 1.9282 2.1495 0.0853 -1.8162 -1.199 1.9393 0.6138 1.6288 -2.1568 0.1831 -1.8347 -0.6636 -0.3017 -2.8158 -1.9949 -1.633 -2.4796 0.8349 2.7282 1.3767 -2.834 -1.8769 1.8276 -3.172 -0.8417 2.4221 3.5214 2.0193 -0.3005 0.3413 -3.8107 -2.4687 -2.9084 -2.6498 -1.9984 -3.9419 0.9794 -0.8977 1.5883 -0.231 -1.9644 -0.1704 0.27 -0.0585 -0.3343 1.2943 0.7346 -0.1258 -0.0241 1.1665 0.4084 0.4442 -0.8689 -0.5682 0.1937 -0.4624 0.2862 -1.5651 0.7384 0.064 -1.4671 0.8364 -0.2663 2.3107 1.4745 -1.0135 0.8115 2.2331 -1.5752 -0.0624 0.5834 -1.0389 -0.4669 -0.758 -2.5066 1.6082 -0.2003 -0.7469 0.9712 -2.3292 1.7772 0.7291 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420A02700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 17987236806038595919 11315621 136 18334575737725310162 11796584 16 18270118994360224284 12633257 1 15338282401868911383 13690498 29 18186802448651452373 13782708 43 17773591612843548502 14251751 18 18201715133343820402 14279260 333 18190457169590093658 15484559 13 13636156595450120060 15537594 2 18339654411850656923 17349148 13 18113614560923522216 17492 89 18338794619464444111 17909252 39 18270119153010627802 20775438 99 17548954003596727159 21054139 6 18334858368121810220 21133410 38 15746995350949176363 221357 26 18336824299112646275 221490 88 18408885152508129361 22393880 68 18040707026721691937 23379529 103 18270404888642569878 23402539 116 18263082107268630586 235170 7 16732695065153419615 23559900 14 18340193155358576193 23598288 3 18201433662925593837 249057 3 18263641758508255693 3004659 81 18115304471551037016 329604 57 18409449206305419542 3737641 26 18122348136686690291 4280585 95 18190166915493377602 439807 62 18334297582732036483 44062 13 18410009901859673773 46194498 28 17314227950505318893 463206 1 18335703780324714640 5104073 3 18131633378585340152 633830 44 16951136070809222080 6431902 208 18412257350391907758 7970288 3 17980478185694093927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 13.49 3.81 1.3 4.44 0.69 0.2 10.18 2.56 -1.66 0.08 -0.31 -0.02 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.595 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 34 14 19 36 41 5 43 42 32 29 13 31 40 9 11 10 15 3 23 22 39 37 27 24 26 35 16 17 21 20 28 30 2 33 7 25 6 4 38 8 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 2 1 1 0 1 0 1 24