4507102 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 18 19 20 20 22 22 22 23 23 23 24 8 20 9 20 21 10 24 33 7 21 40 24 41 9 14 18 15 16 14 19 21 16 17 22 15 17 23 25 26 27 28 19 29 30 31 32 34 35 36 37 38 39 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.9586 -3.7487 -5.6799 -2.0977 1.9569 -0.5291 0.4992 -3.7115 -4.8144 3.0262 -2.8491 5.2676 3.9079 -2.7096 2.8557 4.2155 5.1138 -4.9761 -3.9759 -4.9982 -1.8201 6.5571 3.7432 1.8087 -1.8746 1.9145 4.374 5.9321 -5.8461 -4.0851 -4.8002 -5.6537 1.1062 6.4826 6.8162 7.384 4.6958 3.0448 3.3628 -0.2922 0.2535 -3.4237 2.2517 1.9303 -3.2572 -0.8692 -1.6444 -2.5577 1.0656 0.8821 0.0555 -1.0419 0.5624 2.251 0.1207 1.3406 -0.348 1.8618 -0.2566 -1.2295 2.7945 -2.0685 0.1468 3.6404 -2.2069 0.2981 1.643 -1.3193 2.5736 -0.3968 -2.1314 3.754 2.9689 -0.4446 0.2016 -0.8782 0.7883 4.0438 3.6693 4.2925 -0.6894 -3.5022 0.0937 1.2421 -0.1631 -0.2839 -0.3359 0.2695 0.3276 0.576 -0.2265 -0.235 -0.1016 0.4461 -0.6202 0.6602 -0.7198 0.3462 -0.0372 -0.9886 -0.9213 0.7686 -0.0463 1.0688 -1.1358 0.0163 1.3281 -1.172 0.7878 0.0435 -1.62 -1.5189 0.277 1.6296 -0.6973 2.1594 0.7824 0.7454 -1.4957 -1.9791 -0.3433 0.5118 0.6058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044C5DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.481 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18342166770198138880 11408170 253 15953318677388322444 12107183 9 18334283272296541738 12633257 1 18259697917752226788 13177829 73 18412541024865939178 13590594 115 17831586375235125194 14117953 113 18337392634728405356 14251764 30 10881945157333134376 14251764 38 18338240491373744956 14251764 75 18199200516076195897 14466204 15 18411975897570009232 14739800 52 18129360709905326426 14767858 380 18271227418715397399 14848178 96 18409448093845112116 18608769 82 18341050830774246563 20511986 3 18271228452773581041 20715895 44 18410855426011393536 21033648 144 18261105219722069767 21033648 29 16806168727500151927 21298829 104 18411980243950435520 21315763 76 18335974311846243405 23559900 14 17916586419095744182 245318 6 18042139793515469836 2838139 119 18201150035790245142 3472631 163 18271527482057084405 3680242 22 18261671481020916432 474 4 18334011687764415083 5104073 3 17896031217292501640 6299153 45 18337947888442985794 6328613 192 18188496908319708436 6371009 1 18338502144918265412 7064713 232 18409727395959118620 9981440 41 18410576214472450955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.21 15.43 4.18 0.97 0.17 0.43 -0.01 -10.22 -1.33 1.08 0.36 -0.1 -0.41 -2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.672 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 53 59 38 88 111 71 85 12 34 64 108 106 30 102 75 49 7 113 84 94 31 117 104 76 54 80 91 93 18 107 68 15 79 35 6 74 72 115 100 105 118 60 26 42 29 86 98 66 40 119 16 44 17 45 36 67 81 5 21 89 19 109 103 3 47 8 82 112 39 50 69 65 56 46 51 28 43 70 57 10 120 62 63 58 22 33 77 61 110 24 96 20 114 13 78 73 32 101 37 95 25 14 48 116 92 27 41 52 55 97 90 83 99 4 23 87 9 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.38 10 0.12 11 0.09 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.56 21 0.54 22 0.14 23 0.14 24 0.5 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 33 0.37 4 -0.57 40 0.37 41 0.37 5 -0.55 6 -0.43 7 -0.43 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 5 2 3 8 9 20 rings 6 10 12 13 15 16 17 rings 6 8 9 11 14 18 19 rings 24 0 0 0 0 0 0 0 1 6