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2.4517 1.6822 0.8112 -0.1132 -0.298 2.5192 -0.7468 -0.9168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BBDF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17914624848092935969 10462674 369 17827672406003961766 10838868 158 17841453448560164134 11285246 1 17895201033777675522 11315621 136 18410572890710673124 11374522 301 17902816358940061994 11374522 58 17975441280151581915 11409948 41 17697295663595019207 117089 54 18341899601457011998 12107183 9 18059025990775430185 12202916 173 17469017313222467787 12645989 146 18272370896916496006 13402501 40 18120363513608188201 1361 87 18411134710406804796 14251757 5 18262805055660140570 14279260 333 17979349760431202422 14659021 117 18337106770247313992 14866123 147 18341900633024428129 14910302 57 18261663840068797277 15351339 4 18044649798279012082 15927050 60 18122051011202892965 17492 89 18343577447563506036 17627616 140 17828199892021965299 17852330 28 13533777825372899798 17909252 39 18340493369477513816 19301676 85 17982165617966854199 19311894 1 18196653986451682755 19315958 150 18268429208772661553 19611394 137 18341322315941629874 20775530 9 18334574667977435337 21133410 32 16953133978664715474 21196832 93 18411146818853613542 221490 88 18342172272151802520 22393880 68 18261380105717606012 23379529 103 18409169947478819793 23428019 142 18118964689751476006 23466295 7 18335713736465056289 23559900 14 18341038645145152720 23572383 38 18192139619647360035 25025965 108 17126176007412709118 395649 100 18195534684760072662 404807 14 18413111684634459491 4073 2 18413103944834477368 437795 96 18194678404844451650 4394409 98 17106471598894467188 4461854 278 16823348991282962690 463206 1 18196942071889639368 474144 1 17245814962308936339 484989 97 18341901810214589140 49967989 163 18193577583900821998 508706 21 18260546714695724463 5365585 94 18411139125554024165 54324442 115 18410297986343504282 613672 6 18046049726099788281 6376802 90 18192128452802046964 6431902 208 18200868475140970924 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.99 14.29 6.71 1.56 10.09 0.46 0.12 14.54 4.48 -0.19 -1.84 -1.03 -0.07 5.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 53 66 46 25 68 85 55 63 52 62 3 44 24 67 72 74 38 65 54 15 27 56 2 82 75 7 84 31 18 16 45 42 22 71 21 30 35 50 70 20 13 43 36 47 59 73 61 78 37 11 80 33 32 77 8 69 64 48 41 49 83 60 19 17 26 58 5 12 29 39 79 4 34 10 14 51 9 40 76 57 23 81 6 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 -0.05 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.19 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 23 anion 5 1 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings 31 1 1 0 0 0 0 0 1 2