98521 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 22 22 21 8 49 23 5 8 9 15 6 10 24 7 14 25 11 13 26 12 18 11 27 28 12 29 30 31 32 33 34 17 19 20 16 35 36 37 38 39 17 40 41 21 42 43 44 45 46 47 22 48 23 23 50 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 4 5 8 9 15 1 1 5 4 10 6 24 2 1 6 5 7 14 25 1 1 7 6 13 11 26 2 1 8 2 12 4 18 2 1 13 7 17 19 20 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 4.42 -5.2215 5.3474 -2.7847 -1.9052 -0.5426 0.2321 -4.1005 -2.0428 -2.8318 -0.6357 -4.2287 1.6709 0.2762 -3.0815 1.6585 2.4042 -4.1108 1.624 2.4194 3.5845 3.5859 4.2626 -1.6921 -0.7019 0.3795 -1.9211 -2.6204 -2.5425 -2.8265 -0.7227 -0.15 -4.9519 -4.5782 -0.2468 0.3796 -2.177 -3.6529 -3.6683 1.5671 2.1841 -3.2937 -4.0612 -5.0545 2.6292 1.0077 1.2212 1.9916 -5.0802 4.0694 2.2175 -0.7624 -0.4565 -0.4619 0.7667 0.7251 -0.554 -0.0711 -1.709 1.9472 -1.8318 1.4489 -0.6415 1.9906 -0.6406 1.9219 0.6854 -0.3428 -0.877 -1.833 0.7413 -1.7764 -0.4867 0.7855 0.6852 -0.4525 -1.6717 -2.6153 2.8343 2.2239 -2.0857 -2.6878 1.6513 1.9957 2.8726 2.1343 -0.7339 0.1958 -1.5502 1.9068 2.8523 0.1554 -1.4172 0.0012 -0.824 -0.1417 -1.8657 -2.8213 -1.7144 -2.6744 -0.5957 -0.0707 -1.3173 0.1244 -0.1917 0.512 0.0508 -0.6178 -0.3819 0.0819 0.233 -0.3328 0.6897 0.2247 1.6424 0.8659 0.3998 -2.1275 2.2175 0.1159 -0.25 -0.5293 -0.7436 -1.2714 1.5948 -1.0374 -1.4708 -0.1642 -0.4911 1.1422 1.2939 -0.248 0.4661 -1.2163 0.6128 -0.8588 2.2483 2.0579 1.816 1.9581 0.6332 -2.6561 -2.3361 -2.5678 2.6557 2.7426 2.4669 0.2688 -0.2104 -0.8964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000180D900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.1047 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17967813868787959883 10498660 4 17676198061637185237 11796584 16 15195286438777421341 12011746 2 18408602556993204445 12236239 1 17967530134748381906 12403259 415 18187358823231729885 12553582 1 18341889688587550923 12670546 177 18410857642272293988 12788726 201 17985831428014239521 13140716 1 17905879628235532993 13224815 77 18113051636291485281 13583140 156 16877942758558156889 13944108 23 16316663710973316029 14713325 29 16161903631305825860 14790565 3 18267594498573392745 15196674 1 18411418393176195913 15209294 21 12396297032799511815 15238133 3 17969488334386219536 15536298 74 18272364287040103656 16752209 62 18340758244052106449 16945 1 18340481282843307441 17349148 13 16702303468550000029 1813 80 13830137183072031136 18186145 218 17676487207330384731 19862831 5 18411697673150253336 200 152 18060700576257421418 20645477 70 18413107264569234374 20775438 99 16980637291075511431 20871999 31 18411421674277866158 21267235 1 18341059553114125198 21637258 2 15625947478894132318 221357 26 18342173358635623005 22393880 68 18337100203236861509 22854114 59 7925910382964893404 231179 274 17530675524595110156 23227448 37 17969788672917102060 23402539 116 18271525299860146478 23493267 7 18040438780333917803 23559900 14 18201992244470169632 2838139 119 15937273234305425758 2871803 45 18408886235251402860 296302 2 14707211010856752027 3004659 81 18409450263531596996 3286 77 16271917216546937258 3323516 105 18412266155459414792 34934 24 18339918311794909456 350125 39 18340491076223752177 4028521 119 18187079555308825679 4280585 95 17408538242973297238 4340502 62 16588023515640560467 474 4 17386295393077511476 5104073 3 18410575067551951417 633830 44 18335133142775420351 960060 61 18343297067834896900 9709674 26 18269548493780469379 9981440 41 17685499041736358672 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 463.46 9.95 2.25 1.37 0.11 0.52 -0.15 0.54 4.06 -1.03 -0.04 0.26 -0.31 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 991.449 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 258.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.14 13 0.28 16 0.14 17 -0.28 2 -0.68 20 -0.29 21 0.15 22 -0.14 23 0.54 3 -0.57 48 0.15 49 0.4 50 0.15 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 8 10 12 rings 6 13 17 20 21 22 23 rings 6 4 5 6 7 9 11 rings 6 6 7 13 14 16 17 rings 23 6 6 0 0 0 0 0 1 3