68513290 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 45 46 16 8 8 8 7 7 6 6 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 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 10 14 7 9 27 28 28 11 14 28 45 46 8 13 29 18 19 12 15 11 12 16 30 31 32 33 17 16 34 35 20 21 22 36 23 37 25 38 26 39 24 40 24 41 42 27 43 27 44 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 7 2 8 13 29 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 45 46 -0.5075 4.2592 -7.0856 -7.318 -1.2776 -9.11 4.8211 5.5654 2.9017 0.7157 0.1092 2.1113 5.7253 -1.7054 2.3214 0.9312 -3.0939 5.6341 6.1849 -3.465 -4.0644 6.3222 6.8731 6.9417 -4.8065 -5.406 -5.777 -7.8005 4.0287 2.5571 6.5335 5.1571 6.1742 2.9472 0.4883 5.1571 6.1572 -2.7647 -3.7997 6.3761 7.3581 7.4781 -5.0904 -6.1569 -9.7626 -9.4646 -0.7065 1.3796 -1.0028 -0.362 1.7516 -1.2107 0.6225 -0.5627 1.5007 0.5044 1.7627 0.352 1.5181 0.5136 2.7627 2.9072 0.1225 -1.7543 -0.4657 -1.182 1.049 -2.8487 -1.56 -2.7515 -1.5599 0.6711 -0.6334 -0.8174 0.2514 -0.6363 1.9423 2.3641 0.9704 3.6489 3.8978 -1.8424 0.4545 -1.9434 2.0705 -3.7763 -1.4838 -3.6034 -2.5763 1.3972 -1.1419 -1.5821 0.348 0.1062 0.5249 -1.7036 0.2164 -0.5396 -0.9637 -0.3967 0.132 0.2452 0.1823 0.2214 -1.8032 0.3016 0.068 0.0923 0.3581 -1.1187 0.8493 0.032 0.7395 -0.5948 1.3732 0.6511 0.0871 0.7944 0.4683 -0.6711 -1.6294 0.2826 -1.1963 -2.2049 -2.6381 -0.0021 0.0418 -2.0912 1.4264 -0.2976 1.0016 -1.1571 2.342 1.0588 -0.1725 1.0939 -1.3132 0.3353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04156E0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11095885973580883999 10319688 67 14620790518448584775 10693767 8 18411133636829095162 10981352 41 17917430900503763190 11408170 132 16733251362413126109 11607047 191 17413019148590055328 11719270 70 18060423495212246318 12166972 35 17821738213036265388 125118 31 10591775267838825771 12539765 74 11746929867787430913 12838863 1 18042679517378264746 13165053 103 17985535655354540567 13533116 47 18334863814446290152 13782708 43 18186524318979569955 13862211 1 18410014312611647744 14216079 64 18411417306422921475 14347332 77 18261957341233420276 14919807 6 17677036946834732101 15183329 4 18342185478642799188 15392192 104 14979672247552632036 15419008 42 17769659698167216092 1577012 14 18342470226369441041 1754908 1 14189578559558223039 1768 124 17917711279989597678 18393751 57 11743840252998352813 1979834 28 17131559349764892838 20028762 73 18201721751714610262 2026 5 18340767031476949735 20567600 234 13254795746247979298 21033648 29 8574129624343580158 21130935 74 18273217490872819994 21267235 1 18339088185417567577 21344244 78 16630809911382896616 21641784 216 15140955141201141420 22224240 67 11312057647683191949 23081809 10 18339655480970992248 23522609 53 18121535459628387360 23559900 14 18266176313557387801 23569943 247 18263365802332620539 23576562 1 15141540189447446111 249057 25 17917443042191861769 3004659 81 18260557706339370238 3103668 31 17969778593004548509 335352 9 18410577322362158869 3383291 50 18411981351577959059 3472631 163 8646474233950147378 34797466 226 16443350926830595676 3711267 37 12685088168577345863 397830 11 14476951333165614438 3986486 107 12108069904582787594 406291 66 17970058947553762826 4073 2 18118408586218452992 4112364 45 13038608704837706714 4340502 62 14549023169531705228 439807 62 18261112967647522126 4403749 210 10807930471680167093 5085150 59 17203608207586685599 5104073 3 18059584632100992345 5109719 28 9583519845234944743 54039377 194 18339084788167437110 5718773 13 18411699867889000154 59682541 35 11167936992440593989 59682541 52 18261678163795194300 59755656 215 18113333116053845107 6081469 158 18259981579310396541 6438161 24 18410288120855554578 86090 222 16127280826438438212 9962374 69 18200866392008206319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.51 24.82 2.81 1.12 24.2 0.35 0.28 -18.71 3.74 -4.61 0.05 -0.8 -0.11 -1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 58 22 85 108 87 120 122 99 78 72 110 6 107 41 88 76 111 118 126 31 70 81 117 109 2 5 24 74 104 26 36 119 57 66 77 73 40 83 50 55 71 35 121 92 90 30 13 112 49 17 60 21 82 47 96 67 56 23 51 102 69 65 54 89 124 4 94 39 97 123 9 53 125 27 37 61 44 106 10 43 33 114 20 75 52 105 100 7 115 116 34 127 48 18 95 101 8 16 86 68 29 91 98 45 25 11 113 42 38 28 62 63 59 14 93 79 80 64 19 3 32 84 15 46 12 103 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.04 11 0.23 12 -0.15 14 0.33 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.78 3 -0.23 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.57 6 -0.8 7 0.42 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 5 10 11 14 rings 6 17 20 21 25 26 27 rings 6 8 18 19 22 23 24 rings 6 9 10 11 12 15 16 rings 28 1 0 1 0 0 0 0 1 2