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openeye.com 2012.11.26 71.0899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18413393145976707865 10411042 1 18412263956600404241 10670039 82 16660357070381693965 11135609 99 18341613780263268855 11315181 36 18343022168817320961 11409948 8 18200021971979645432 11411753 3 18265595733006562729 11719270 70 18341046325427483654 11756154 67 18335702780404456271 11963148 33 18339353085520416790 12013929 94 18412548738706570806 12082328 90 18411134706375711325 12202916 173 18411141346095418618 12516196 113 18343862199837633936 13248334 5 18052255399307840353 1361 4 18336263423238292242 13685833 64 18342176669696666625 13690498 29 18334005095632966845 13692114 37 18187077335914158210 13811026 1 18408324402089725010 13885169 127 18408885096763621389 14118638 360 15141233283467910548 14150022 121 16845018909341061865 14178184 131 18059571455743273455 14202775 3 18271248202347719670 14394314 77 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80 60 81 42 53 36 62 76 28 43 37 72 6 48 71 30 70 18 15 67 73 25 24 26 55 65 44 2 69 34 74 47 27 41 49 75 38 17 16 63 19 22 7 51 61 31 58 5 45 32 23 10 20 33 9 40 4 11 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 23 0.05 24 0.14 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 3 22 23 24 25 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 22 24 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 3