17141525 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 47 48 49 50 51 52 53 54 55 56 16 16 8 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 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 27 27 28 28 29 30 14 16 18 17 22 17 19 23 26 16 18 39 18 26 43 10 11 31 32 12 33 34 13 35 36 14 15 14 37 38 16 17 20 21 40 24 41 42 44 45 46 50 51 52 27 28 47 48 49 26 29 30 29 53 30 54 55 56 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 19 5 20 21 40 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 47 48 49 50 51 52 53 54 55 56 3.9408 1.2722 2.2554 4.0504 -6.7857 -0.6062 1.7218 -0.5124 7.7961 6.4954 7.8948 5.3098 6.7418 5.4408 3.9376 3.0882 3.4548 0.8634 -7.4938 -8.8479 -7.6667 1.7179 -5.4269 -8.7024 -2.6419 -1.1595 -4.7946 -4.6669 -3.402 -3.2743 8.6553 7.8395 6.363 6.5806 8.8515 7.8791 6.711 6.9259 1.2656 -6.9498 -9.433 -9.4167 -1.0962 -8.1773 -6.6945 -8.2427 -8.1184 -9.6885 -8.2098 2.4057 1.5247 0.772 -5.37 -5.1545 -2.9274 -2.7237 1.9257 2.9355 -2.0501 -2.9782 0.4707 -0.7988 0.5372 1.2666 -0.3764 -1.1519 0.8771 -0.24 1.8568 1.1236 -0.6239 0.4552 -1.9707 1.5285 -0.1351 -0.6363 0.891 -3.3605 0.3985 -1.665 0.2506 0.1717 -0.8449 1.5678 -0.9187 1.4939 -1.0317 -0.0765 -1.8995 -1.6886 1.3828 0.5739 2.6104 2.3802 -0.3528 -0.9951 0.2055 -1.0775 1.9815 1.787 1.2182 0.4793 -2.527 -2.0245 -1.2373 -3.9567 -3.8482 -3.2563 -1.7658 2.5388 -1.8965 2.4295 0.3084 -1.2561 -0.869 0.2139 0.45 0.8326 0.08 -0.2708 -0.2671 -0.0053 0.6147 0.0637 0.3447 0.2461 -0.0171 0.1004 -0.1949 -0.4341 -0.6303 -0.1238 -1.7422 -1.0808 0.4179 0.99 0.3563 0.3243 0.4094 0.3956 0.3787 0.3649 -0.0846 -1.3221 -0.7954 0.9477 0.4418 1.6696 1.1397 -0.6018 0.2618 -1.0409 0.2665 -0.9505 -0.6944 -1.3723 -2.1257 -2.5768 0.6524 1.3011 1.8687 -1.6876 -0.1208 -1.6189 0.445 0.4101 0.3721 0.3863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01058F1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.9257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18271804662467672376 10299344 5 17846779611543334939 10411042 1 17908989808520961478 10595046 47 18202284654612697729 11315181 36 18412547626573954489 11719270 70 18342737404127672434 11828532 37 16878802615770046193 12202916 173 18186801374588414402 12516196 113 18412545405759578416 12838862 33 18340752806902934968 13402501 40 18407761426614276696 13533116 47 18202281386100309393 1361 2 18411700971854370466 13811026 1 18335142003050384995 14117953 113 18408890637956696828 14118638 360 18272654511208022841 14251764 18 18202565081359152425 14251764 46 18260828215953708072 1454969 45 18412263948041338780 15183329 4 18407759218399849585 15439362 3 15721104888640119020 1577012 14 18272655593845970601 15840311 113 18187650237168971684 15849732 13 18409728477990047669 15927050 60 17765717215450014212 16120349 18 18340203085233235056 16990366 60 17838063607183952718 18335252 98 18411141355549691723 18365409 1 18058727051696959095 20771845 140 16415474906080357238 21150785 3 17917709110988407969 21197605 99 18412547604571830838 22224240 67 18201434796791431632 23559900 14 18339357590877313385 249057 3 18186802521697538105 335352 9 18413394229405712478 34797466 226 17418381298207101732 3633792 109 18411981321808028177 4073 2 18188215393860039266 4325135 7 18273213101632520991 45266715 3 17822292353584897938 59521120 56 16558457703773220823 6004065 56 18409450310059208769 6081469 158 18040432158132559614 99344 41 18412826872441298847 9962374 69 18337105787200592403 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.65 26.85 2.74 0.98 30 1.08 -0.26 2.32 1.3 -2.85 -0.75 0.97 -0.08 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 85 56 55 96 71 44 75 19 51 32 66 86 98 67 82 68 95 84 65 14 41 78 34 76 43 61 81 25 87 97 58 37 38 72 83 64 89 15 53 4 63 42 26 39 36 80 62 2 94 40 50 90 21 54 9 92 91 20 73 57 5 52 3 30 46 45 69 29 49 18 16 93 79 77 11 23 47 35 22 27 6 74 31 7 17 48 59 13 12 8 28 60 70 88 10 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 22 0.28 23 0.08 25 0.09 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 39 0.37 4 -0.57 43 0.37 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 6 23 25 27 28 29 30 rings 6 9 10 11 12 13 14 rings 30 1 0 1 0 0 0 0 1 11