23963101 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 16 8 8 8 7 7 7 6 6 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 10 12 11 17 20 21 8 10 11 9 10 21 22 39 9 28 29 30 31 12 13 14 32 15 16 18 33 19 34 18 19 35 36 21 37 38 23 24 25 40 26 41 27 42 27 43 44 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 11 13 14 32 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 3.8118 6.5758 -1.9231 -4.2202 6.3197 5.8117 -4.8114 7.615 7.2949 5.399 5.8976 4.4121 3.6657 2.2004 1.3742 1.6408 -0.571 -0.0114 0.2551 -2.7088 -3.9976 -6.0842 -6.7701 -6.6525 -8.0243 -7.9067 -8.5926 8.2589 8.0625 7.803 7.6039 4.1322 1.7967 2.2717 -0.6181 -0.1753 -2.2047 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17531247245082707387 10280341 67 18271794774714920832 10554248 39 17774448182975518094 10816530 90 18342729745958560480 11973863 73 8430321273279226757 125118 31 18410012139294872872 12522641 24 17677042439808396522 12539765 74 18343026566431705599 13248334 5 18124881157468686223 13540713 4 15214963178525555107 13540713 5 15911380640813568587 13668630 136 12823003228333136095 13673619 4 9655576301270407291 13685833 64 9727629510188572999 13944108 23 18263369239393283172 14117953 113 18060426794638172966 14251757 52 18408884027289942929 14400156 260 18114741634333200688 14617042 71 18341619171170418481 15183329 4 17418097623911470497 15198563 99 14045749175780766931 15276724 80 18337105658125207709 15510800 12 9799416675600240324 15538507 19 17684661205397829755 1577012 14 18411696612488750462 15840311 113 18334579023016284142 16087824 20 18408324398322908460 16989713 51 17202191019193698967 16994733 274 18410289246073546603 17134984 74 12751240294494801876 1768 4 18411146836075609329 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18341895173250452889 465052 167 10809342243850368418 5047190 47 18130218380288726801 5104073 3 14707793804139569907 5470011 282 12031781474491897123 5718773 13 9223234039803553185 5911458 16 18343586235362018657 59682541 35 17603591829125550137 6328613 192 18413108368565720569 9689198 14 18040719168873761033 999808 66 10879989186345434469 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 28.17 2.91 1.13 25.96 1.17 0.02 26.55 0.29 -3.7 0.26 1.34 -0.18 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.817 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 59 81 93 37 84 22 10 65 88 56 102 105 16 89 86 70 91 100 97 39 87 4 71 3 23 36 69 43 50 103 18 76 78 101 60 57 15 98 85 95 20 74 6 47 54 72 64 55 40 104 32 13 63 25 2 11 46 30 82 35 21 19 75 44 42 53 92 73 24 99 80 41 28 66 9 34 45 29 27 14 48 79 90 49 94 77 51 62 58 83 12 68 67 96 5 31 107 38 61 17 52 26 106 7 33 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.65 11 0.62 12 0.12 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.34 21 0.57 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.42 6 -0.7 7 -0.55 8 0.3 9 0.25 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 5 5 6 8 9 10 rings 6 14 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings 27 0 0 0 1 0 1 0 1 2