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93.1317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18339923701699525472 10411042 1 18341885329596932125 1100329 8 18410295856540073405 11136131 41 17471297249968399321 11297750 10 18045211907093563335 11578080 2 17391606137381981015 11763715 3 18191610716115913708 12128747 34 18057034723767473718 12202916 173 18272358751180921711 12293681 160 18193531425617571541 12608794 3 18269857353680312921 12788726 201 18266723706437486875 13009979 54 18261117413155036158 131258 43 18265346165393525108 13140716 1 18339650056595816549 13540713 4 17683788184453049063 13955234 65 17473835398813147747 14844126 61 18335704914243528018 14856354 85 18411984629418123678 15042514 8 18409171012757426638 15131766 46 14309677905195996307 15927050 60 17621878687053655245 15950262 2 14905394537653234809 16087824 20 18126560121437685461 16114785 44 18125443012257096785 18393751 57 17833842572985272848 20600515 1 18200611266560936933 21133410 221 17557101140525551120 21639891 77 18335700593954892111 21796203 349 17831610890766493906 22956985 138 17758958507854576376 23559900 14 18337377361655349486 283562 15 18195237820419343125 32027 91 17903073674968526723 3411729 13 16974796788572329231 3418910 222 18336548339597013432 4073 2 18338234852968545250 5171179 24 18049155876460733835 563151 97 17761481500842400181 57527358 35 15937843863554850653 6058803 2 18114763564024160508 6376802 137 18188492505487574570 6673363 416 18268159820314158404 6697151 62 18050544516591966759 6700243 42 17841750471502342814 70251023 43 17690828378422151511 77188 2 18194964269187320776 79837 15 18193845846992958162 9896288 288 18193283983270286586 9981440 41 17905055754613447864 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 12.3 9.32 1.36 29.46 8.89 -0.13 -14.1 3.29 -16.35 5.54 -0.51 -0.73 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1411.458 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 65 52 26 18 58 16 56 55 13 50 63 60 53 30 61 57 22 3 23 36 47 62 28 20 4 51 24 29 67 64 15 19 42 7 40 66 34 17 11 54 33 21 10 59 45 41 9 25 31 39 44 14 12 6 27 8 32 37 43 2 49 46 48 35 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 22 -0.15 25 0.28 26 0.57 27 -0.15 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 0.08 32 0.27 33 0.27 34 0.28 4 -0.81 5 -0.66 53 0.27 6 0.03 60 0.15 61 0.15 64 0.15 65 0.4 7 -0.81 8 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 18 20 21 23 24 rings 5 6 12 15 19 22 rings 6 19 22 27 28 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 34 1 1 0 0 0 0 0 1 1