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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 4.6067 -6.0985 1.4967 2.1974 0.013 -0.7236 -2.2748 3.6664 1.4938 -0.0163 -2.8451 2.4247 -0.6289 3.8387 -2.1281 -3.0425 2.1487 -2.5158 -4.3608 3.9865 -4.568 -5.0798 -2.729 5.4065 5.7319 1.523 -0.0643 -0.6072 1.6092 1.9464 -0.1685 -0.4582 -2.6562 2.3249 2.2133 -0.1557 -0.4587 4.38 4.3789 -2.5361 -2.307 -2.7441 2.6159 1.1314 2.6793 -2.2265 -3.5656 -1.9541 -4.6462 -4.7153 3.901 3.2858 -5.0808 -4.8616 -3.3007 -1.6747 -2.9846 4.4355 5.5814 6.1319 5.0606 5.6399 6.7587 -0.0855 -0.6226 0.8303 0.0847 1.1139 -0.247 -0.0639 0.0565 -1.2712 -1.1042 0.7535 2.0081 1.9008 1.4584 2.0954 -1.4429 0.8548 0.6878 0.9662 -1.0441 -1.2501 -0.3466 -2.4246 -0.9013 -2.0065 0.1983 1.7351 -0.7997 -1.8904 -1.8324 -0.6712 -2.1056 0.169 2.3683 2.8524 2.8852 1.378 2.1393 1.4733 2.6044 2.7631 -1.9507 0.2634 1.0764 1.8113 0.0705 0.9522 1.6222 1.6462 1.4091 -2.0275 -1.0293 -2.2163 -0.8123 -3.3514 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17987524719692892489 22182313 1 17346046545539780524 23402539 116 18272083899154167205 23557571 272 17560537113396368508 23559900 14 17630905810518946118 2838139 119 13540806097250259411 3004659 81 18412271644269448100 335352 9 18131359605028381189 3411729 13 17915451904360193072 34797466 226 11959734897393041145 350125 39 18059862791748285952 3680242 22 18342746186618167187 3886686 26 17190379695403696978 4072396 5 18202281394342266111 465052 167 18334298664973864586 5104073 3 18129945705925826035 559249 180 18188481363840981939 59755656 215 18200609011439681550 9709674 26 18059588978892472135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.75 11.87 2.15 1.68 1.59 0.05 0.33 4.84 -5 0.09 -0.75 1.27 0.17 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1057.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 19 0.06 2 -0.57 21 0.06 22 0.45 58 0.4 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 5 3 4 8 12 14 rings 6 3 4 5 6 9 10 rings 6 5 6 7 11 13 15 rings 6 7 11 16 19 21 22 rings 25 8 8 0 0 0 0 0 1 3