2890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 18 18 13 17 10 15 18 8 9 10 6 7 19 20 8 21 22 9 23 24 25 26 27 28 11 12 14 13 29 15 16 30 16 31 18 32 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2.6918 -1.5991 3.8887 -2.4392 -4.1839 -4.5028 -2.679 -3.8806 -2.0903 -1.4292 -0.0372 0.6938 2.0193 0.5543 2.6029 1.8754 4.1049 4.4102 -4.6983 -4.5638 -4.1108 -5.5877 -2.4829 -2.1861 -4.0405 -4.3307 -2.5161 -1.0215 0.2369 -0.0075 2.3254 4.501 4.5477 3.9776 5.4919 -1.2014 2.1159 0.1263 0.4565 -1.814 -0.7177 -1.9113 0.6133 -0.5546 1.2105 0.9214 -0.0184 -0.2839 1.592 0.3677 1.3171 -1.1395 -1.0798 -1.5965 -2.7767 -1.0143 -0.6072 -2.6387 -2.2808 1.3662 0.9855 -0.2179 -0.6813 -0.5362 2.3285 1.8375 -0.2643 -2.0368 -1.9335 -1.0845 -1.2931 -1.3287 0.9687 0.0882 0.4561 -0.5609 0.7074 -0.1477 1.0866 -0.5136 -0.1468 -0.8739 -0.529 0.9242 0.5605 1.2784 -1.0803 0.4038 1.4001 0.0967 -1.5418 -0.6638 1.5028 -0.2005 -0.9261 0.7796 2.0404 1.2569 -1.7139 1.493 2.1195 -1.6101 -1.5236 0.9401 0.5698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17603872238538901693 1100329 8 14233752967605500947 11046707 91 18334579040196146435 11471102 22 17703791431138488376 11543360 7 17822304470024684124 11578080 2 16155083162630188532 11796584 16 18187641341405731354 12032990 46 18130791118687697492 12236239 1 16225764090948044813 12251169 10 17346878974462295318 12363563 72 18335429001449951131 12553582 1 17821733836126895785 12633257 1 17703240614710635347 13296908 3 18261955262321120771 13544592 145 18410853261764367189 13544653 18 18273217525401181097 13675066 3 16559029355192790968 14115302 16 17385444345054529635 14252887 29 17203333278123782830 14289901 80 17489585714355872689 14386348 63 18342458131825417998 15375462 478 16415765210612762857 15422964 175 18060144189356906828 15653759 3 18411416189757746344 16752209 62 17313930958028265957 17804303 29 18409451397096962457 17834072 14 18343020012532384339 18186145 218 13118288083287751712 19141452 34 18343023328790741535 19862831 5 15936128573089876385 200 152 17346591985322491973 20281407 28 18408328778117846568 20281475 54 18410020935219135313 20374829 77 18334292076483417963 20645476 183 15647054884837235611 20645477 70 18201993360955554853 20871999 31 18040157292387921933 21079973 296 18410292510385847526 231179 274 11025799799427857324 23402539 116 17749383737293323805 23402655 69 13479132389049470462 23557571 272 18261103072048653748 23559900 14 18334290985393010716 26918003 58 18059852835591444616 2748010 2 17129296443108055924 2871803 45 18333446543008793971 31174 14 18059851830696094280 3286 77 18060138777603285369 474 4 15409459273939135890 5104073 3 18202562860739352152 5352402 22 17847068782721937406 602551 16 18260263040716500106 77492 1 16153422818393793097 8809292 202 18410014316684990867 9709674 26 18266176326215403667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 8.89 1.88 1.23 0.5 0.03 0.03 -4.77 0 0.72 -0.01 -0.42 0.1 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 744.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 12 6 8 11 2 10 3 9 4 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 10 0.54 11 0.09 12 -0.15 13 0.08 14 -0.15 15 0.08 16 -0.15 17 0.28 18 0.28 2 -0.57 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.66 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 3 13 15 17 18 rings 6 11 12 13 14 15 16 rings 6 4 5 6 7 8 9 rings 18 0 0 0 0 0 0 0 1 1