1613 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 16 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 16 18 28 28 28 15 29 41 29 9 11 15 14 16 17 16 30 31 13 14 20 15 21 19 18 22 24 29 32 33 25 34 26 35 23 36 27 28 27 37 26 38 39 40 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -1.0621 -6.7952 -6.6289 -5.5564 1.3164 4.1381 2.4941 1.65 2.3387 -1.5422 0.5723 3.7468 3.0454 3.319 1.9311 -0.6965 -2.6016 -2.5172 4.0479 4.806 3.3972 -3.7228 -4.7173 -3.5123 5.1567 4.4539 -4.6114 -5.9013 3.4515 0.8507 0.4329 3.9662 5.1135 5.3711 2.8629 -3.8064 -3.4361 5.977 4.7285 -5.3824 3.774 -1.7696 -0.2916 1.3552 1.4275 2.6437 -3.9686 -2.4805 0.3715 -0.7725 0.7595 0.2099 0.4845 1.651 -0.7395 1.6072 -0.1308 0.1097 -1.2858 -2.0348 0.508 2.8518 0.726 -0.0624 -2.0839 1.7058 2.8754 -1.4489 0.5923 -2.81 -0.5522 1.151 -2.6524 -1.8705 -0.3788 3.7752 1.8096 -3.1669 1.7256 3.8055 -2.0662 -4.5069 1.5343 -1.5883 -0.1869 -2.0771 1.2347 -1.123 -1.6402 1.5657 1.289 1.3748 2.5278 -0.2546 0.0284 0.4436 0.9918 1.8073 0.7583 0.746 0.1734 -1.1666 -0.5984 0.1613 -0.4249 0.1591 -1.7917 -1.5084 -0.4248 -1.0547 -0.9557 3.2655 3.0725 1.0774 0.0001 -1.4306 -0.3929 0.1608 0.1556 -2.5036 -1.9972 -0.8794 -1.8579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000064D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 9006242151697394689 10928967 22 17274256291947186847 11069576 57 17845662439073959270 11135926 11 18269857414067589576 11720765 8 18263072224733492234 11796584 16 15841541999321965271 13627167 48 17968380031409346997 13782708 43 15194138631360604021 14341114 328 11963398439982414033 14415361 349 17411361823219141926 14537116 161 18339626894628915549 14848178 5 13973961043558650293 15003188 33 18411422765315863729 15183329 4 18343021082364479833 15188451 53 12031794660716799929 15210252 30 17313383482526281028 15475509 84 8646232319401008094 16989378 47 17630074601810274774 17134984 74 17988356078372836287 17909252 39 18343299254216272520 18608769 82 17679593495799970099 20567600 234 12612757891903410987 21792934 111 10951780686038057311 22289505 5 18334295379387141140 22393880 68 18199192978175800144 23559900 14 18343013372455377483 238 59 18268441294467455514 27425 322 17603583079866094723 2838139 119 17678176203631415588 3004659 81 18340483379120105570 312425 54 11527682890006747775 312425 83 18333731312393940055 3472631 163 17458904950157317509 34797466 226 18259702307551681391 3610482 184 17916328098836417825 376196 1 17825392049015750024 392239 28 8574713503350829213 4066623 53 17895187741423944452 4098825 35 18261117404232831003 4280585 95 18051429374956029438 44802255 64 17395609494190933620 46194498 28 18333731290892626012 463206 1 17418082226844708447 57035037 87 16154005595277509958 59682541 52 18342727508401437341 633830 44 17895182325396252939 7970288 3 14620808101570564405 960060 61 18202001040362432801 9658208 31 16371020601957818259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.28 14.59 3.39 1.98 18.12 1.36 0.31 -4.31 -10.18 -5.04 -1.49 -0.06 -0.06 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 24 61 58 43 35 33 50 31 27 49 19 54 3 30 22 46 47 53 32 20 23 59 55 48 42 18 51 41 13 29 57 17 21 25 56 34 60 26 45 2 39 37 12 38 44 28 40 52 7 16 11 15 6 8 10 5 9 14 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.57 11 0.48 12 0.09 13 0.09 14 0.3 15 0.54 16 0.2 17 0.23 18 0.04 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 0.66 3 -0.34 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.3 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 29 anion 5 1 10 16 17 18 rings 6 12 13 20 21 25 26 rings 6 17 18 22 23 24 27 rings 6 8 9 12 13 14 15 rings 29 0 0 0 0 0 0 0 1 1