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-0.2021 -0.0748 0.2703 -0.3095 0.6313 -0.8033 0.1062 -0.1192 -0.3761 -0.5767 0.3574 -0.0809 -0.0604 -0.5575 0.3765 -0.2118 -0.045 -0.3377 0.1063 0.1138 -0.5238 -0.2554 0.4404 -1.6686 0.2601 -1.8489 0.4328 -0.8846 1.2651 0.5832 2.1126 -1.046 0.6441 1.6894 0.5746 0.7657 -0.8255 -1.8336 -0.8947 -0.3646 0.3006 -1.3893 -0.9702 0.7402 -0.9487 0.7863 -0.3796 0.2533 -0.3159 0.2637 1.3422 -2.4326 -2.741 -1.0445 0.4394 -0.1628 1.5855 2.3914 1.5446 3.0147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B98200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.1483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10165383 225 18200024037664339996 10411042 1 17764309839997040866 10673678 19 18341322306381055837 10675989 125 18187929417536797048 11059845 2 17834142774652020672 11331351 85 17971764512999039086 11505856 67 17192613928426082252 1200032 147 17416397672447833924 12925494 130 18340206268083225449 13008946 170 18336000730442918173 13878862 14 18341067254096320509 13944108 23 18411130325763082596 13965767 371 17912666617915716700 14068700 686 18197494026896166067 14790565 3 18266739091184953551 14931854 50 18116131317328713708 15351339 4 18334286574752326752 15400415 2 18268146466321298693 15439362 3 18267018367855619220 15484559 13 18260821584365772734 15890870 6 18411978027863738628 18681886 176 18262242222119579994 19053607 189 18053948355151440812 19301679 30 17765727102322656130 19319366 153 18335703823237691710 19427546 62 18342172241522704447 21033648 29 18122907529827688620 21049683 118 17845666841119623099 21133410 221 15222886053647776736 21133410 62 18124578813128794232 21344244 78 18050866695036798762 22122407 14 18334845139818042673 22311459 1 18339643442082631406 23522609 53 17968923306766210801 23559900 14 18409174328356082891 23845131 108 18267866069154623562 255183 451 17901662992611918310 27425 322 18335979757822902319 3178227 256 18342458170986980666 354706 132 17835512727111113740 3886686 26 17906201489928724056 397830 11 17845638271814658697 4073 2 18131060555278039251 44317340 157 18408890616445281085 44555599 121 18261383516882112153 5109719 28 18338507561267528507 550186 72 16681755460021126790 653340 110 17329707622831419842 6695519 79 18121756371550131651 6697151 62 17768276826636828655 9777508 108 17834110841094699314 9849439 229 18193845838361091904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.64 17.1 8.63 1.15 49.31 7.09 0.1 -13.33 -3.44 -16 3.19 -1.19 -1.58 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1499.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.9 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 26 10 20 25 19 8 27 7 15 28 24 6 18 17 21 9 13 23 2 29 14 11 4 16 12 3 22 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.57 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.03 17 -0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.14 22 -0.2 23 -0.15 24 0.15 25 0.05 26 0.08 27 -0.15 28 -0.15 29 0.09 3 -0.84 30 -0.15 31 0.57 32 -0.15 33 0.42 34 0.06 35 0.06 4 -0.81 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 21 cation 5 5 6 21 22 26 rings 6 12 14 15 16 18 19 rings 6 25 27 28 29 30 32 rings 6 3 4 8 9 10 11 rings 6 5 17 20 21 23 24 rings 35 0 0 0 0 0 0 0 1 4