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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8.0107 0.5092 0.5784 -3.8484 -10.1289 -2.3495 3.7659 -4.5911 4.3978 5.3981 -1.1477 0.9478 -0.7864 -0.004 -0.1958 1.457 1.1182 2.5714 -3.6329 4.3422 5.3779 -5.9985 6.2999 -6.8072 -6.5779 7.6039 5.8934 -8.1953 -7.9658 -8.7745 8.5014 6.7908 8.0949 -10.655 -1.3887 1.7647 -1.6621 -0.0497 -0.4142 0.154 -0.9883 1.8049 0.6413 1.9104 1.5732 -2.2554 2.2637 2.9547 1.3087 3.9767 -4.2432 -6.3685 -6.0184 4.8814 -8.8201 -8.3509 9.5166 6.4738 8.7935 -11.7462 -10.3517 -10.4026 0.8276 0.7454 -2.8459 -1.282 -0.217 -0.0175 1.9457 0.2649 2.4078 1.5731 -0.5598 1.4445 0.2311 -0.5714 1.5934 2.809 -1.5397 2.6729 -0.4291 0.8053 0.5861 0.1419 -0.5023 0.9233 -0.7605 -0.3438 -1.7271 0.8023 -0.8815 -0.1002 -1.4097 -2.7933 -2.6347 -1.1587 -1.5863 0.8891 0.3654 -0.3339 -0.9123 2.0929 2.219 3.3839 3.3777 -1.5147 -1.3007 0.7459 2.1214 3.6535 -3.447 0.2857 0.9419 1.6304 -1.3983 -1.8884 1.4137 -1.601 -1.2861 -3.7479 -3.4649 -1.1204 -2.182 -0.8872 -0.8125 0.7577 0.0825 -1.1263 0.21 0.0969 0.5127 0.4757 -0.5784 -0.838 -0.5033 -0.4093 -1.7613 0.5235 -1.4109 0.0388 0.1494 1.0753 -0.2685 0.9812 0.108 0.4085 0.1679 1.2339 -0.4835 -0.3013 0.6974 1.1673 -0.5502 0.2751 -0.2408 0.7578 0.2887 -0.7241 -0.803 -0.8821 -2.4074 -2.3456 1.4835 -2.3214 -0.9811 -0.8275 0.5023 0.9051 -0.8158 0.7599 1.9693 1.3775 -0.1429 1.8561 1.15 1.9333 -1.1531 1.0606 1.8125 -1.2648 -0.606 1.1674 0.3351 -0.6417 -0.478 -1.7547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341C72200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.7951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18333730208877689989 10299344 5 18413107255715653002 10580692 12 18412826884688027093 10666366 153 17530677698249391599 11409948 35 18261106327433241627 12013929 2 18334573522128528613 12107183 9 18202845478172438676 12144603 126 18202283645870759740 12522641 24 18341889710289241008 12592606 108 18413388739255924522 13008946 267 17975137857170113668 13165053 371 8070024454572072135 14216079 64 18410573968673201966 14347424 109 18060415854903315496 15131766 46 16698902812504576480 15183329 4 17988651817041457800 15198563 99 16515961467405406548 15289351 153 18342731889511178977 15301273 46 17385722500369751605 15419008 145 18059576841589876177 15461852 350 16226324924595757075 15840311 113 18041562537110433349 19301679 30 17916591908875610678 19315958 150 18263645224852974368 20105231 36 16515406274632133697 20157964 124 10231761089514790904 20554085 129 15195565697498474143 21150785 3 10953459630616695935 21591340 7 17847058905198872917 21781055 127 17275113804233435403 21895431 317 18272367542984744519 23569917 315 18263086664757394259 24893992 56 17917992819970695875 335352 9 18411704305001641188 335507 130 17561081411156026263 34797466 226 16009032813094228932 3525247 94 18341044221294552671 437795 160 15841259437840017503 437795 51 17531246145207577274 439807 62 18259985960219365822 5381727 24 17560799953654596991 6081469 158 18333728023082390261 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 33.51 2.67 1.11 45.22 0.23 0.13 -15.21 -1.86 -5.78 -0.26 0.51 0.25 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.3 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 67 41 26 39 65 6 44 74 47 51 32 61 49 21 14 19 24 69 7 31 80 59 57 36 30 42 46 50 81 2 43 16 38 13 70 62 68 18 71 58 45 35 78 17 73 20 22 63 72 75 60 55 27 29 33 76 9 79 52 10 56 48 54 53 25 82 40 11 66 37 12 5 15 77 23 8 28 4 3 64 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 34 3 3 0 0 0 0 0 1 3