17786614 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 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 20 20 21 21 14 18 15 19 16 20 17 21 14 15 8 10 14 22 11 15 23 10 12 13 24 25 26 12 27 28 29 30 31 32 33 18 20 34 19 21 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 10 14 22 3 1 8 7 11 15 23 3 1 9 10 12 13 24 3 1 16 3 18 20 34 3 1 17 4 19 21 35 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 -1.7414 2.2094 -3.4929 5.3247 -0.9964 1.1429 -1.0235 0.4554 -1.6967 -1.9315 0.6852 -0.2204 -2.5877 -1.2403 1.2889 -2.5384 4.0233 -1.9974 3.0765 -3.9811 5.2415 -1.3257 0.7959 -1.9655 -2.9817 -1.7659 0.5082 1.734 0.0566 -0.0535 -2.4432 -3.6446 -2.3652 -1.803 3.5664 -2.7086 -1.0615 2.4773 3.6185 -4.237 -4.6127 5.6302 5.3844 1.1534 0.0661 4.3029 1.8871 0.2622 -0.2133 -1.0753 -1.4817 -3.5253 -2.1695 -2.8526 -3.9248 -4.5997 0.1706 -0.4796 3.3759 1.5496 2.4039 1.0435 3.3429 0.7637 -0.8871 -1.5295 -3.436 -1.8725 -2.2692 -2.8016 -3.1506 -4.0908 -4.8722 -5.5617 -4.3286 -4.7368 3.7405 2.2002 2.2441 2.7955 1.8789 0.5873 3.7017 2.5474 0.889 -0.2214 -0.0758 0.0549 0.1129 0.0075 1.9212 -1.9752 -0.0836 -0.0446 -0.187 0.489 -0.6871 -0.0902 0.4342 0.7257 -0.7899 -0.4198 0.5044 0.5715 -0.5289 -0.833 0.8939 -1.1231 0.9989 -1.248 0.3693 1.5707 -1.7697 -0.5635 0.9587 -0.6165 -0.0686 0.3414 1.4979 -1.1234 1.2371 1.3912 0.9865 -0.9088 -1.3663 -1.8214 -0.4594 1.8961 0.4694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010F66F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.2399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 17831574653783590244 11833330 49 18121496027326680299 12107183 9 18191009129137760400 12788726 201 18268124604679325191 13004483 165 17977939417228387586 138480 1 17113817393193561476 13955234 65 17689722952866488873 15042514 8 18266464402076956226 17876694 64 17824829077106859852 17980427 26 17907564840195181028 20600515 1 17694520520786687215 21304303 282 18195781081762196823 21650355 55 18050568748622883398 2255824 54 17693088566200353221 2297311 6 17838918258429962270 23402539 116 17770503341466430318 23558518 356 18261115188240930010 3091708 16 9269809356434795088 3187 122 17837192046058665344 4409770 3 18337381751312275623 474 4 18051965922811493737 4938544 92 18339628037153435432 495365 180 17975421213225266309 57124632 79 17978220569824549520 7399639 24 18192170217479888161 77188 2 17617375525106487407 81228 2 17765753421021830706 84936 182 17983010046717296656 90316 7 18051138291277004370 9981440 41 18337387119879439201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 7.54 6.51 1.11 13.62 0.78 -0.03 5.99 1.1 -11.08 -0.46 0.12 0.09 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 75 91 4 43 87 38 19 32 47 89 11 14 67 71 40 7 24 76 49 80 41 77 35 65 66 68 64 34 63 74 23 58 21 79 48 37 13 30 59 9 3 82 33 22 62 81 86 39 85 10 84 61 45 36 46 57 25 2 90 6 69 12 28 16 50 72 53 73 5 42 44 70 26 52 15 20 17 78 29 88 83 8 60 18 27 54 56 92 55 51 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 14 0.66 15 0.66 16 -0.05 17 -0.05 18 0.38 19 0.38 2 -0.43 20 -0.05 21 -0.05 3 -0.3 34 0.1 35 0.1 4 -0.3 40 0.1 41 0.1 42 0.1 43 0.1 5 -0.57 6 -0.57 7 0.06 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings 21 5 0 5 0 0 0 0 1 1