5459308 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 18 19 19 19 20 20 21 22 23 23 23 24 24 24 17 23 18 41 16 21 24 8 13 19 7 9 10 11 8 15 25 12 26 13 27 28 14 18 16 29 30 14 31 32 33 34 20 17 35 17 21 36 37 38 22 39 22 40 42 43 44 45 46 47 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 6 7 10 9 11 2 1 7 6 8 15 25 1 1 8 5 12 7 26 2 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 -1.9701 2.0817 -0.2985 4.1125 -2.0959 -0.6991 -2.0539 -2.1054 -0.6839 0.496 -0.6778 -1.0006 -0.9295 0.3333 -2.2971 -0.8367 -1.7269 1.784 -2.3328 1.4304 2.8673 2.6896 -1.036 4.9495 -2.8805 -3.072 0.2664 -1.467 -1.5388 0.187 -0.865 -1.3374 -1.0899 -0.0301 -2.9895 -1.4855 -2.5238 -3.2241 1.3049 3.5265 3.0007 -1.2539 -0.0104 -1.1226 4.4635 5.2073 5.8703 3.3443 0.5688 3.3802 0.3817 -2.6852 -0.215 -0.2373 -1.5168 -1.4517 -0.3388 1.0847 -1.481 -2.7651 -0.9517 1.0388 2.312 2.2128 0.0926 -3.9537 -1.0664 -0.0352 -0.6085 3.4633 -0.5728 -0.2938 -1.5345 -1.5241 -1.3427 1.0938 1.2019 -2.4714 -0.8262 -3.5551 -3.0506 0.9897 -4.2674 -4.7464 -3.8968 -1.5231 -0.7119 0.8854 4.386 3.5291 2.6267 -0.9831 -1.382 -0.0686 0.9447 -1.6788 -1.2767 0.0696 -0.3231 -1.0352 -0.2727 0.5865 -1.9677 -0.068 -1.8703 1.6632 -1.2073 1.1938 0.5004 -0.9916 0.1991 -0.4355 0.3584 2.0646 0.436 1.6884 2.0015 -0.5792 -0.9989 1.1093 -2.5114 -2.7309 -2.5546 -2.5219 2.1114 2.4789 -1.9518 -0.6484 1.3376 0.9765 -0.3739 0.9928 3.0437 2.3733 -1.6955 2.5474 1.6217 2.7038 -1.47 0.1113 -0.885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00534D6C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.4818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.316 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17912652306239985460 10948715 1 17911524198683126808 11578080 2 17703217512403076808 12788726 201 18339344315038260515 13149001 5 17833788967692415975 13583140 156 17416091029004551266 13681431 1 17689691470069971671 14617773 55 17969239973770735084 14713325 29 18341905060824454302 14787075 74 17539966599861142096 14817 1 14496387086650837197 14955137 171 18193574473980197475 15183329 4 16298679309585482270 16945 1 18339935869468182735 1813 80 17910384318758644814 18393751 57 17333070423743636504 18981168 100 17333086430211022029 19868273 325 18264761232737536087 19930381 70 17264397130200249744 20600515 1 18340779242273830333 20905425 154 17835529588898964021 21524375 3 17839160931954702285 21731228 192 17975975367027545656 22112679 90 18193852654373658439 229495 10 17240470425786993703 22956985 138 16529715572301559290 23419403 2 17255351383280996413 23557571 272 18196912556795000306 2748010 2 15943168995167045042 35225 105 18265039263155796121 427121 178 17695935249092108089 469060 322 14347223319559239098 5845 1 12354640376744370149 5895379 119 17412787065345864419 6442390 28 17984162374132489641 6786 2 17839200527231830507 81228 2 18268968990896475807 84936 31 16973631318419632315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 4.77 4.1 1.99 7.59 1.17 0.15 -1.07 0.13 -4.56 0.61 0.15 0.28 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1019.861 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 4 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 -0.14 11 0.06 12 0.14 13 0.27 14 -0.14 15 -0.29 16 0.49 17 0.09 18 0.08 19 0.27 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.28 3 -0.57 35 0.15 39 0.15 4 -0.36 40 0.15 41 0.45 5 -0.81 6 0.14 7 0.14 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 6 10 14 18 20 21 22 rings 6 5 6 7 8 9 13 rings 6 6 7 11 15 16 17 rings 6 6 7 8 10 12 14 rings 24 3 3 0 0 0 0 0 1 35