6860029 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 17 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 24 25 25 26 26 27 27 29 30 24 28 19 22 9 10 12 6 18 29 30 8 29 30 11 14 13 15 13 18 16 17 31 32 33 34 35 36 37 20 38 21 39 40 20 21 41 42 23 43 44 24 25 26 27 45 28 46 28 47 48 49 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 5 -1 6 18 11 40 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 6.2227 10.1699 3.6727 -1.797 -6.3619 -7.5543 -8.9839 -9.6673 -2.752 -2.435 -3.993 -0.4302 -3.7924 -2.3883 -1.6936 0.191 0.3273 -5.2415 2.3179 1.5697 1.706 4.3778 5.8253 6.73 6.2641 8.0737 7.6076 8.5125 -7.7018 -8.776 -4.5506 -1.6227 -2.0007 -3.2368 -1.0136 -2.3824 -1.1128 -0.3862 -0.1442 -5.187 2.0498 2.2274 4.2555 4.001 5.5714 8.7808 7.9353 -6.924 -8.9752 -2.2852 1.252 0.0308 -0.7367 -0.2765 0.4085 2.0213 0.8299 0.2587 -1.9568 -0.3314 -0.5447 -1.7331 1.6921 -3.237 -0.4994 -0.3965 0.375 -0.159 -0.306 -0.2029 0.1739 0.41 -0.6453 1.7252 -0.3852 1.9852 0.93 1.7379 -0.1348 -2.501 1.9486 1.9331 2.354 -3.2893 -4.0852 -3.3662 -0.6133 -0.4297 1.4688 -0.2714 -0.0956 -0.7055 1.0451 2.5585 -1.207 3.0149 2.4791 -1.1921 0.5249 -0.4121 -0.4771 -0.135 0.1302 0.138 0.0792 0.2191 -0.1235 -0.0467 -0.0286 -0.2205 0.0198 -0.204 -0.0327 -1.4685 0.9414 0.0123 -0.3923 -1.5548 0.8553 0.7485 0.4603 0.3429 0.3076 0.0732 0.0379 -0.0794 0.0324 0.2522 0.0954 0.5358 -1.1996 -0.014 0.8236 0.0425 -0.9516 -2.383 1.9208 -0.0713 -2.5285 1.7995 1.3914 1.303 0.3925 -0.0187 -0.0794 -0.0752 0.3537 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068ACFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.4722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.175 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260830401353271561 10076449 9 14692572109393225433 10165383 225 18413106156815818547 106641 1 15936408952950393776 10904742 90 18333731312695036379 11181472 205 18201726102689976144 11409948 35 18059018268846342078 12013929 2 18343024376904816542 12522641 33 18060700568227299927 12664476 115 18341607132139593808 14117953 113 16128382597361883268 14118638 360 15697729116344928083 14251764 46 18411138034627049736 14394314 77 18260546740465229379 14933364 13 18410011061970185920 15183329 4 18131353016701101434 15461852 350 17632010948796706839 155225 1 18341895174221364385 15840311 113 18333453132110650796 15849732 13 17749107790171826495 16728433 110 12251907018773336894 1754911 235 13326572943641458409 19315958 150 18410859841211822262 2026 5 10737545225626618792 20505436 4 18261384555568106059 20554085 129 17774992475549028411 20771845 65 11025810786466833135 21150785 3 12679461984852199593 21267235 1 9151170952993239535 22149856 69 14996555141196419984 22224240 67 17022902354516196531 23516275 137 18337408045862926282 23559900 14 18339917242701338082 23569943 247 13325484414572483700 23576562 1 16486115365956133649 246663 6 12324241659343987045 24771293 8 18201727219941265817 249057 3 18409166644696422556 3178227 256 14707209920082803904 335352 9 18342453760065578013 395649 100 18342169025852970167 4073 2 18042125509493538146 5758199 1 17530963583471894971 6081469 158 10952050043820133211 67123 10 18410292519381834147 9962374 69 13695879168352803435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.35 33.05 2.15 0.89 5.55 0.89 -0.18 -18.35 2.69 0.3 0.09 -0.5 0.09 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1272.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 73 41 86 26 72 33 32 25 38 42 15 75 79 88 29 68 80 47 76 8 35 82 12 30 52 5 85 11 14 89 16 74 84 67 43 65 81 22 46 61 7 77 17 31 56 4 63 83 18 53 39 70 51 78 64 69 50 44 23 66 59 48 21 55 60 45 54 37 40 71 13 20 24 49 87 34 58 27 57 2 6 19 28 3 36 10 9 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.33 11 -0.09 12 -0.02 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.48 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 0.42 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.04 3 -0.36 30 0.04 31 0.15 38 0.15 39 0.15 4 0.33 40 0.06 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 0.51 7 -0.34 8 -0.34 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 cation 1 5 acceptor 3 6 7 29 cation 3 6 8 30 cation 5 4 9 10 11 13 rings 5 6 7 8 29 30 rings 6 12 16 17 19 20 21 rings 6 23 24 25 26 27 28 rings 30 0 0 0 1 1 0 0 1 1