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1.8659 1.5877 2.4093 1.6166 0.3448 -0.7022 -0.78 -1.9091 -1.096 1.0653 1.85 -2.4194 2.0778 -2.2048 -0.8093 2.9971 1.5342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0327CEA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 10369192 42 11242241915394749437 11135609 201 9222969097037167319 11315621 246 18260547784021028524 11393246 34 18342737420980344663 11475781 23 10737282446826286506 11497681 19 18335987579369550924 11545043 162 18200865202160243592 11809386 21 18188196629290042361 12342043 65 18201431523451872585 12633257 1 16772954882153824985 12760667 363 18334570292086255915 12988421 55 12463579448149569513 131258 43 18188780564433346180 13553643 44 17631751412687901726 13631057 29 18261385642040915449 13690498 29 17821723932175203429 13757389 114 17969778571730100701 13782708 43 18342453725753475018 14068700 675 18186797015560345445 14117953 113 18335692885037663959 14123256 34 18409167748635061843 14556957 393 16443068261657223790 14767858 380 16732703844298323944 14856354 85 18340486647279351900 14930077 153 15141228885901357687 14931854 50 17168126976095825363 14950920 106 15840980204498845659 15183329 4 15213012743818291162 15352257 5 18271810060803888918 15510800 12 18342455967642228639 18335252 98 18273214231915756168 18643901 69 18408888425964116749 18927931 339 18408321069163461021 20621476 21 18343585139965750366 20982279 24 16843621384152368534 21307412 95 17969490693479182291 21315759 148 18130499765497358800 21756936 100 10447927283027358505 2303208 19 17988921137925150956 23081809 10 17023184865202822712 23522609 53 17533802424565938620 23559900 14 18189319308035580041 23569914 152 12399903379567750496 25269216 80 18334586728651739398 255183 451 18336828692363316284 2748736 6 10303817579034052026 2838139 119 9079112254478706226 3862424 121 17750811032626248971 392239 28 15913044365499259257 397830 11 18271514382264842232 4015057 19 16009044864799478388 4144715 1 18201435835842313024 463206 1 17971182875917291179 474113 269 18059001917842471287 4756326 101 15841005365350826507 484985 159 18408315576427693129 484989 97 18128827352878695118 5718773 13 18268421520670405711 636775 8 18272379646850840086 6691757 9 18267869389961467625 6712543 237 17060063696268801631 7970288 3 18189610717498116827 9980921 177 10015324394492686756 9980921 52 17405428193057418003 999808 66 17775284937584039494 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.08 21.53 3.71 1.92 25.9 0.02 -0.18 -23.78 -2.15 -7.33 -0.47 2.03 -0.25 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1197.707 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 5 29 40 13 26 39 33 17 44 21 20 42 46 34 4 6 43 32 45 16 19 48 49 41 11 15 23 10 18 14 35 47 27 24 36 12 9 37 28 22 3 30 31 38 8 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 1.45 10 0.96 15 0.36 16 0.36 2 -0.65 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.65 30 0.22 4 -0.28 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 6 -0.52 7 -0.52 8 -0.85 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 4 12 17 18 19 hydrophobe 5 4 27 28 29 30 rings 6 20 21 22 23 24 25 rings 6 8 11 13 14 15 16 rings 30 0 0 0 0 0 0 0 1 2