4120905 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 51 52 53 54 55 56 57 58 59 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 4 -1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 28 29 30 30 31 31 32 32 32 33 33 35 34 15 20 36 36 12 17 20 13 19 43 27 35 10 14 16 37 13 38 39 12 13 15 18 40 15 41 42 21 22 19 23 25 27 24 26 30 44 31 45 28 46 29 47 33 48 32 49 50 51 29 52 53 34 54 34 55 36 56 57 35 58 59 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 9 10 14 16 37 3 1 12 6 11 18 40 3 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 51 52 53 54 55 56 57 58 59 8.3478 0.5643 -2.1272 -0.7326 -0.4207 -2.1346 -0.2723 -2.2207 2.8209 1.9745 0.0074 -1.463 0.4801 2.4507 0.9713 4.3069 -2.5349 -2.2265 -1.6385 -2.4107 5.0299 4.9438 -3.8776 -2.1301 -3.5568 -3.0377 -1.6034 -4.3352 -3.4597 6.3961 6.3099 -2.608 -4.226 7.0361 -3.5194 -1.1044 2.5631 2.2606 2.1896 -1.516 2.9974 2.6525 0.2598 4.5725 4.3887 -4.6047 -1.463 -4.085 -2.7338 -4.1267 -0.5652 -5.3761 -3.807 6.9613 6.8083 -3.0818 -2.9908 -5.2673 -3.9955 0.2833 0.8634 -1.9715 -5.2677 -3.9974 -0.5485 0.4938 4.2357 0.0629 0.5499 0.59 0.5514 0.5271 0.8603 0.7523 0.1222 -0.2794 1.8749 0.2476 -1.7555 1.2756 -0.9772 -0.5077 0.5295 1.9315 -2.8731 3.0344 -0.2252 0.295 1.33 -0.9228 -4.2122 3.1495 0.2308 4.2621 -4.5147 -0.9887 1.5693 -0.0943 0.2652 0.4791 1.9325 0.684 2.1635 -1.8807 -0.8502 0.9372 1.0445 -2.8337 -2.7939 3.0776 -0.3957 0.5232 2.2297 -1.7781 -5.0068 -4.3262 3.2257 5.2356 0.847 -2.9547 -2.1277 -1.6507 0.2205 -0.2802 1.7787 -0.5093 -0.2719 0.907 -0.6467 -1.0163 0.619 -1.5145 -1.7974 0.0282 1.063 -0.9788 2.008 -0.9452 -0.2684 0.6001 1.4253 3.3012 -1.357 -0.1398 -0.5666 2.71 3.6507 0.0083 0.8768 -0.6999 -1.3115 0.5809 -0.8841 -0.7043 -0.4701 1.1999 1.7712 -2.0742 -2.3855 -1.4186 2.6236 -0.6898 0.8374 0.6938 4.0593 -1.6942 0.9095 -0.2093 -0.2598 2.9674 4.6538 -0.2166 1.3233 -0.1093 -1.7229 -1.6026 -0.8308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EE14900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.3362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.042 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18266436846521743399 10816530 145 18201443618222313520 11135926 11 15430306994413811616 11443803 9 18043791136059521749 11578080 2 17109651443026606789 11763715 3 17973174099469029268 12608794 3 18269850842620317073 12788726 201 18189036737477601555 12988421 55 18130236951720785867 13583140 156 18059562599604441700 14020679 6 17203062840722874506 14068700 675 16878802624127995729 14844126 61 18261107487047894717 14950920 106 17987518285483755858 15131766 46 17911810385361554520 15361156 5 17749114340808992126 15439362 3 17616805536177032709 15513586 35 17770776025093452728 15775530 1 17612342678814542921 16114785 44 18340477881561979661 17980427 26 16626894395830844493 21033648 144 18200871911468937024 21033648 29 18197793114995499372 21236236 1 17385729075648573832 23419403 2 17327493245231295889 255183 313 18342189868769340939 3493558 16 16041089817236040625 376196 1 17611453143616840629 4073 2 17676210131381555888 5080951 261 18130779101417007298 5104073 3 17458062665044831744 5171179 24 17617399290025978883 57527306 92 17749097877978268325 57527452 28 18337673117994996627 58260988 587 17837209273900736081 7288768 16 17345493521334479091 9981440 41 18265332798838770301 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.17 12.7 5.07 2.68 34.44 4.56 -1.93 -3.66 -4.9 -7.7 3.87 -3.54 0.04 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1529.941 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 49 21 44 40 61 43 63 42 25 6 53 38 24 17 28 8 51 33 22 55 34 9 26 57 7 11 36 14 41 16 37 30 48 62 12 58 59 46 27 35 18 32 10 5 60 50 31 4 39 52 19 13 56 54 47 20 15 3 45 2 29 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.19 10 0.14 11 -0.12 12 0.58 13 -0.04 14 0.06 15 0.49 16 -0.14 17 0.12 18 -0.14 19 0.1 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 0.16 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 33 -0.15 34 0.19 35 0.16 36 0.91 4 -0.9 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.48 7 -0.6 8 -0.62 9 0.14 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 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 4 5 36 anion 6 16 21 22 30 31 34 rings 6 17 19 23 24 28 29 rings 6 8 18 25 27 33 35 rings 6 9 10 11 13 14 15 rings 7 6 7 11 12 13 17 19 rings 36 2 0 2 0 0 0 0 1 8