70627394 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 53 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 14 14 11 12 8 14 11 6 7 11 9 15 10 16 9 10 17 18 13 19 20 21 22 23 24 25 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 -6.0287 2.8352 -3.3539 2.8525 0.7843 0.1832 -0.0054 -1.9969 -1.2073 -1.3959 2.2341 4.2667 4.7397 -3.9077 0.7587 0.4426 -1.6075 -2.0061 4.6397 4.6352 4.3577 4.362 5.832 -3.6028 -3.623 0.8963 0.5739 -0.2177 -1.728 -0.5415 0.7171 -1.6914 -0.3238 0.8261 -1.5826 -0.6552 0.594 2.0321 1.1007 1.6387 -2.6817 1.8342 -2.4817 0.0784 0.0831 2.5648 2.5602 2.0846 1.6532 1.6382 -0.0231 -0.0007 0.0074 -0.0066 0.0013 0.0048 -0.0001 0.0054 0.0068 0.002 -0.0024 -0.0042 -0.0016 0.0109 0.0062 -0.003 0.0112 0.0008 0.8876 -0.9005 -0.8787 0.8801 -0.0042 -0.8851 0.9224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B04200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18410572928753208557 11471102 20 18411698747266519751 11543360 7 15913318130682781725 13081056 2 18335984160464540525 13214271 11 18263082265681351350 13760787 5 18339914931745357495 14251732 16 18409169948364783401 14325111 11 18410856542512856291 14897335 6 18411418427641429366 15048467 5 18412262843918661025 15196674 1 18410856559982960259 17834072 33 18131345319940494973 20605781 2 18411981377283809185 20645477 56 18260829310658574701 20645477 70 18271526373206870911 20871999 31 17560508616762944911 212847 35 18272084968047220561 23402539 116 18271800246544583101 23402655 69 18201996621357926575 23559900 14 18343019970105243046 293599 30 18411702097262103669 34934 24 18410288142277506918 3545911 37 18408606959097409740 366044 4 18410573985679186267 4047638 21 18408606933100778575 4340502 62 16877663452835330161 449060 50 18408041818499722893 449060 62 18413388713480722514 5104073 3 18334576845272738699 7364860 26 18341051818537628966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.44 11.17 1.84 0.62 7.01 0.15 0 -7.05 -0.07 -1.34 0 0.17 -0.03 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 554.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 27 48 54 15 7 58 24 33 37 51 16 21 25 42 13 26 18 30 55 34 20 22 35 45 8 6 32 23 41 52 31 14 9 46 38 57 40 19 44 36 50 47 3 43 29 17 49 11 10 12 39 56 53 2 5 28 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.19 10 -0.15 11 0.63 12 0.28 14 0.47 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.43 3 -0.36 4 -0.57 5 0.09 6 -0.15 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 1