58560913 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 8 8 7 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 27 27 27 14 39 26 9 11 15 8 9 13 18 32 13 15 26 43 44 10 11 12 14 16 28 13 29 17 30 19 31 20 26 21 22 20 33 34 24 35 25 36 24 25 27 37 38 40 41 42 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 36 37 38 39 40 41 42 43 44 -3.5108 -6.5939 0.1321 -1.2631 3.5511 2.4595 -6.7631 -1.9653 0.0022 -3.3914 -1.1199 1.21 2.3959 -4.1359 1.357 -4.0373 -5.5262 4.8106 -5.4277 -6.1721 5.9549 4.9288 7.3355 7.2174 6.1913 -6.3251 8.6853 -1.2801 1.1614 1.3782 -3.4923 3.453 -5.9313 -7.2551 5.8755 4.058 8.1014 6.2706 -4.1571 9.4277 8.6798 9.0039 -6.5466 -7.3173 1.6073 1.9705 -1.264 0.3359 0.6628 -1.2709 2.1924 -0.7274 -0.0165 -0.7714 -1.7341 0.6253 0.0027 0.3957 -1.8712 -2.0052 0.3292 0.5603 -2.0715 -0.9044 0.7563 0.2604 0.3525 0.6524 0.1566 1.5339 0.2424 -2.7038 1.6158 -2.8763 -2.9343 1.3915 -3.0316 -0.9692 0.9901 0.1259 0.8091 -0.0705 2.3221 -0.1118 -0.4732 1.2179 1.8547 3.0396 0.2086 1.5267 -0.0074 -0.6534 -1.0518 -0.1252 -0.7494 -0.1381 -0.5615 -0.0433 0.2698 -0.9132 -0.6947 0.1277 0.2018 -0.1244 0.2176 -0.4689 -0.0346 0.1364 -1.2422 0.8882 0.6989 -0.6582 1.4721 0.3949 1.3234 0.7223 -1.3548 0.6527 -0.2716 -1.7518 -0.101 0.2044 -2.3009 1.5241 -1.2707 2.532 0.3236 0.6001 2.1527 1.704 -1.6819 -0.6841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037D919100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.4755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894918412598791889 10299344 5 17822290206585947914 10411042 1 17907580578148330175 10906281 52 17968392211709458598 11135926 11 18260259733618536839 11315181 36 18114181986454547935 11646440 116 17918001611067196208 12236239 1 17967532406648704030 12838862 33 18337381661635570373 13533116 47 17846504691214934166 13668630 136 11963388531746011248 13685833 64 13262396661667505812 14251764 18 18040433326405764526 14729087 3 18202562869355932473 14849402 71 18117002280671733708 14856354 85 18260550073513234815 15021287 119 16877662387736207863 15183329 4 17967810578510805462 15352257 5 12468351349994164672 15419008 47 17561363989596837472 15461852 350 17917985110245859223 1577012 14 18113905991771613948 16989713 51 17416118610883957087 17093844 174 18342175583650046515 18335252 114 15410890765544149272 20157964 124 15410619203589145732 20554085 129 17775275059334020682 21033648 29 17845920932044003016 21130935 74 18409165511274157650 21150785 3 12823292412106249456 21623969 137 14851603267621111056 21756936 100 18273209807693422015 21774942 28 17489033643370502864 21781055 127 18337406950687254692 23081809 10 17822578312353977510 23522609 53 17605016821369334236 23559900 14 18202001036600358489 23576562 1 15625640809233711377 24771293 8 18334858368232879444 300161 21 18413107234810509351 397830 11 17130137848475907266 4073 2 18186811300210576858 4093350 32 18059576846095872006 4339292 15 17059764655071003591 44802255 64 16200147665477679493 5104073 3 18335427825125090275 5385378 56 18335421219296765402 54039377 194 10735864102944886677 5758199 1 18333453153258757786 58260988 114 15864648288110131371 636775 72 17989208118850275001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519 23.96 1.87 1.1 18.97 0.13 -0.16 -8.69 -6.26 -4.22 -0.1 1.43 -0.31 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 9 28 3 8 34 24 26 13 18 21 7 32 2 5 15 20 12 33 4 6 27 10 31 30 17 14 16 22 29 23 11 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.53 10 0.05 11 -0.3 12 -0.11 13 0.27 14 0.08 15 0.4 16 -0.15 17 0.09 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.54 27 0.14 28 0.15 29 0.15 3 0.29 30 0.06 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 43 0.37 44 0.37 5 -0.6 6 -0.62 7 -0.8 8 0.17 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 2 acceptor 1 5 cation 1 5 donor 1 7 donor 3 3 4 9 cation 3 3 6 15 cation 5 3 4 8 9 11 rings 6 10 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 3 6 9 12 13 15 rings 27 0 0 0 0 0 0 0 1 14