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66.145 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18411699885100745736 10411042 1 18198615726171168183 1100329 8 18266460004541680245 11136131 41 17831021230848581041 11763715 3 17902252314027487772 12128747 34 18201716220482067526 12202916 173 18272079543894468599 12293681 160 18266152034096304983 12788726 201 18339907269123034499 13009979 54 18117000086190650670 13140716 1 18195254548926271965 13955234 65 17402345771493458313 14844126 61 18337668741017062250 14856354 85 18411140273223214726 15042514 8 18337112375089892542 15230672 131 18050009888481109398 15361156 5 18271812354558882334 15420108 30 18121493549436784916 15705408 1 8823112975421918450 15927050 60 17982731870665242485 16087824 20 18271239423529317165 17980427 26 17620463619519723964 18393751 57 18193566562097004760 21033648 29 18128804258649426144 21133410 221 17486455375094149792 21639891 77 18191303995369364223 21796203 349 17471038211721793706 22956985 138 17253991368859495162 23559900 14 18193262225435436870 24180151 40 18194384625128861539 255183 313 18129960996146588665 283562 15 18339071602279682389 3418910 222 18119530093055162280 4015057 19 17907841144368974615 4058900 60 17839750257540373960 4073 2 18410291411950685074 42626532 9 18338793550418482642 563151 97 18122051006317530309 6376802 137 17971755734032937666 6673363 416 17979366571434404444 70251023 43 17259045828271977207 7808743 9 18198900314767995176 79837 15 18337961095177263674 9896288 288 18337398132038020251 9981440 41 18193566566539041737 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.57 12.15 8.7 1.49 32.37 0.55 0.08 0.79 -3.54 -17.92 -6.62 -0.69 1.13 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1378.537 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 9 36 48 25 44 16 43 19 29 30 13 2 46 20 39 26 42 49 23 47 38 6 21 24 34 45 27 3 32 41 10 18 37 28 22 4 35 7 33 40 31 11 17 15 5 8 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.68 10 0.3 11 -0.18 12 0.27 13 0.27 14 -0.33 15 0.48 16 0.27 2 -0.57 21 -0.15 24 0.28 25 0.57 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.36 30 0.08 33 0.28 4 -0.81 5 -0.66 52 0.27 59 0.15 6 0.03 60 0.15 63 0.15 64 0.4 7 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 cation 1 6 cation 1 6 donor 5 17 19 20 22 23 rings 5 6 11 14 18 21 rings 6 18 21 26 27 29 30 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings 33 1 1 0 0 0 0 0 1 1