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0.3226 0.3409 -0.5246 -0.5219 -0.7938 -0.5444 -1.8619 -0.6972 0.7383 -0.8516 0.5666 -0.2261 -0.8132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA8B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.0617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10029044 110 9511458918824848895 10066227 49 18410294731643425899 10209105 3 18335699404454529963 10411042 1 18409167671621718644 11211813 74 8935002564029606323 11408170 108 18410579483670024091 11409948 8 18270948066133175538 11607047 74 18189341337376658940 11672396 167 18411416212171300423 117089 54 18337400323083445810 11761917 87 18188226350859363593 12539765 74 11386359340685376593 12592606 108 18409449180983768417 13248334 5 18193278709716572428 13692115 27 18260822658071666536 14202775 3 18261679281563299715 14216079 64 18410013221521103776 14359421 15 17749106634857689082 14428016 248 11025788792265571367 14617042 71 9295287249033715595 15152005 1 18194404377874295486 15152005 77 18342454799289993487 15198563 99 16515675616664298709 1754911 235 10881400937647486849 19301679 30 18271811160067635652 19841028 212 18410292510206629954 20165401 70 18413669123385016071 2026 5 18410011001508795663 20609170 94 18270126718221152342 20771845 140 16702307849153171244 20982279 24 17822590369387377211 21130935 74 18413672417514448296 212700 22 18334291007459003259 21315763 28 18410856595166053697 21362267 313 18059584572878973505 21895431 317 18342739598856474239 23523766 6 18333735694042213556 23523787 8 15140973833516414488 23523788 1 17488186985700345254 255183 451 18187367618961372692 2835820 83 18338518543346585686 2851757 41 18339366262495638782 3918712 181 8934705683496069086 406291 66 18411700950231340747 4403749 210 10231742415124199749 44389302 135 17989210326827227519 5718773 13 18337673014862442592 57676310 1 18201433731561948262 57676310 108 17559410063900054294 57828716 42 18412548675406187942 5937810 71 9151167628931302113 9937071 3 18408041832054479875 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.87 39.62 4.99 0.76 101.2 0.92 0.01 56.62 1.14 -7.91 -1.11 0.68 0.19 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1211.831 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 46 71 29 92 93 24 16 90 40 66 81 98 27 64 2 6 20 35 4 73 23 53 76 67 94 8 75 60 26 12 25 97 79 69 68 72 9 15 65 3 61 63 30 96 45 59 74 34 37 78 18 14 49 100 39 31 5 82 85 13 47 91 95 11 52 44 80 58 70 99 57 51 17 54 22 10 83 56 62 32 21 41 87 86 7 55 77 42 84 33 38 36 88 50 89 48 19 28 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 -0.15 2 -0.57 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 -0.3 25 -0.02 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.39 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 0.59 7 -0.23 8 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 6 7 8 21 24 rings 6 17 18 19 20 22 23 rings 6 25 26 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 6