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68 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 7.3316 5.0501 2.245 -5.4136 2.7958 -6.9405 -5.7677 -8.5614 -7.8714 3.3291 1.5903 0.1935 1.8284 2.6885 3.8988 2.2695 3.6807 2.1055 3.1752 2.3684 4.5522 1.4441 0.2588 -1.0526 -0.9605 -1.801 1.2788 -1.5695 -3.1305 2.1246 -3.6609 -2.8904 3.2571 -5.0328 3.6407 -6.9796 -6.7486 -8.3504 4.7365 -7.797 5.6509 6.6218 6.4124 2.9755 4.1341 4.7763 3.0331 1.3318 2.9031 4.6094 1.2294 1.8907 2.6595 0.9387 2.9294 1.4187 2.1053 5.1185 5.1534 4.4493 -1.2341 1.8682 0.8419 -0.9819 -3.7205 -3.3053 3.7189 -6.1915 -7.4439 -6.8799 -9.1352 -8.3993 5.6408 7.4304 2.6997 3.2421 -0.3207 1.0783 3.581 -1.3145 3.1075 -1.647 -3.402 -4.5835 -2.0164 1.3706 3.599 -2.8939 -2.6355 -4.363 -3.1571 -4.8266 -5.0787 -4.0875 -5.3163 -0.7557 0.0046 1.7671 -0.4963 0.6078 2.2691 3.05 0.7326 2.5611 2.0095 3.149 1.8584 2.1466 2.5401 -0.1604 1.0962 -0.2443 2.2612 -2.2292 1.2383 1.26 2.2988 -2.6826 -1.5652 -3.1368 -4.9839 -4.5281 -2.5223 -2.9784 -4.337 -5.9024 -6.0477 -2.314 -3.1869 -3.7962 -4.5653 -4.393 -5.982 -5.7991 -1.5417 1.8745 3.1961 3.9457 -0.166 4.1397 0.9875 -0.2816 1.136 1.9847 0.1825 0.2167 0.499 0.5461 4.422 2.6006 -3.3686 0.4865 0.591 0.9857 -0.5409 2.5109 1.2015 0.0163 -1.9641 -2.0553 -0.4064 -2.302 -1.4015 -2.2101 0.0223 -0.7593 1.3841 2.2181 1.996 -2.5392 -2.1187 -1.6248 -1.7246 -1.4092 -2.3917 -1.4123 -0.9596 -1.1938 -0.7427 -0.966 -0.7473 -0.2783 0.3772 1.8173 1.0033 2.4205 1.2326 1.5361 1.1096 2.1522 3.0323 -3.3393 -1.3666 -1.8311 -2.697 -2.7545 0.4625 0.5747 -0.3201 -0.7794 1.3755 -1.2445 2.4922 1.7599 3.1707 2.1531 1.3664 2.9746 -1.6702 -3.2192 -2.7826 -1.5808 -0.8023 -0.7928 -1.1887 2.5706 0.1564 1.6311 1.7864 3.411 0.3181 2.2463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AA418400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10581848 197 18335972139025620538 11399510 152 18271243824921217073 11607047 403 18261401095196199982 11963148 33 18263095452064660359 12047536 79 17987803991178073425 12717326 69 18334577957985934539 13383668 262 17895773836966413358 14017579 89 18266447896934915031 15475509 35 18189352211737025183 17852330 53 18129962078536201193 21796203 349 17841690947867428922 22223350 30 18045789983383834725 22889206 1 18127112110121636460 23523788 1 17967803925949258168 23569914 152 11459240490243054161 24180151 40 17770182202265950526 4144715 1 18193557753535538941 50009960 94 17968651619355582139 5104073 3 18200331918305629533 6679774 75 18335421314186381644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.63 21.15 7.83 3.91 44.09 10.65 1.56 -1.73 29.48 -11.97 2.22 -3.52 -0.17 7.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1783.426 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 463 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 100 87 118 85 58 12 48 117 120 30 69 102 56 104 26 35 83 57 53 94 74 81 116 34 97 36 68 98 109 63 105 73 84 40 39 91 37 90 45 67 71 46 11 89 50 111 6 86 76 75 107 115 15 47 21 80 108 103 52 88 66 95 112 65 44 32 82 38 93 10 113 33 101 31 42 64 79 54 72 19 2 29 106 25 49 60 8 14 55 110 16 121 122 70 23 61 28 20 27 41 9 77 62 51 13 43 3 24 119 96 18 78 4 5 99 17 123 59 92 22 7 114 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 0.09 32 -0.15 33 -0.15 34 0.63 35 0.14 36 0.28 37 0.28 38 0.28 39 0.04 4 -0.43 40 0.87 41 -0.15 42 -0.15 43 0.16 5 -0.02 54 0.37 6 -0.43 61 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.57 73 0.15 74 0.15 8 -0.43 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 7 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 39 41 42 43 rings 5 5 13 30 33 35 rings 5 6 8 36 38 40 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings 43 1 0 1 0 0 0 0 1 2