51152111 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 11 18 6 11 29 12 18 34 9 26 7 9 28 14 15 10 11 13 17 12 16 19 18 30 20 31 21 32 22 33 25 35 23 36 24 37 24 38 23 39 40 41 27 42 27 43 44 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 6 3 7 9 28 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 0.5494 3.1561 -0.5088 4.1784 -2.9916 -1.8658 -2.2283 1.848 -2.8555 2.9904 0.5777 4.1419 1.9121 -3.1637 -1.6258 2.9912 -3.5558 3.1285 5.2635 -3.4967 -1.9588 4.1115 5.2452 -2.8943 -4.4538 -3.8735 -4.6214 -1.8983 -0.3567 1.0948 -3.641 -0.9037 2.1223 5.0258 -3.4206 6.1518 -4.2254 -1.492 4.0958 6.1126 -3.1541 -5.0218 -3.9675 -5.3157 0.5138 -3.7625 -0.3853 -1.7084 -1.201 -0.0175 1.3808 -0.5673 -1.064 0.2917 -0.0856 -0.3147 -1.8945 2.1328 1.9133 1.6829 -1.8128 -2.5436 0.4429 3.4177 3.198 2.4425 1.824 3.9502 -2.7639 -2.1353 -2.9345 0.0093 -0.8483 -2.5629 1.7293 1.3478 2.2008 -2.1175 -1.6757 -0.0326 4.0032 3.6119 3.5206 2.4181 4.9502 -3.3712 -2.2288 -3.6697 2.1797 -0.3523 0.3066 -0.5082 -1.1752 0.6424 0.1757 0.5481 0.1628 0.2 1.1074 -0.3269 0.3634 0.8864 -0.9639 0.3654 1.0947 -0.1945 -0.6791 0.4571 -1.3931 0.0138 -0.5074 -0.6826 0.623 -1.5963 -0.7468 1.7408 -0.5858 0.6184 1.7754 -1.546 0.7634 -0.8916 2.1621 -1.0866 1.0101 -2.2822 0.1469 -0.7793 -1.0173 1.3213 -2.6732 -1.1371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030C84EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18188503479408824468 11045515 52 18189328151630835173 11101153 10 18190749828576896212 11405975 8 18264769861748729850 11552529 35 18273216387240512169 12403260 363 18260822731306734416 12788726 201 18262784221443278665 1361 2 17834394905552061152 13690498 29 18269293295424758558 13911987 19 17756153636522943661 140371 6 17970077840106392897 14840074 17 18057893635142175983 14955137 171 17832713739878634163 15276724 80 18410576163575602661 15849732 13 18339652230809137155 17492 89 18411984633143813314 1813 80 18126864908910218471 20286276 3 18338805502748399142 20775438 99 17763411337212164237 21120745 212 18339932614374167353 21709351 56 18411139096296550286 22393880 68 18342185427857507510 22907989 373 18270101453946026237 23227448 37 18337111146665988045 23558518 356 18114188518392852210 23559900 14 18055629517668364074 249057 3 18050288059762195166 283562 15 18334572486260597939 340366 18 18050568435105906950 3729539 64 16970842390402669687 3737641 26 18271253810345431779 44062 13 18268434525219376950 463206 1 17904200678449141319 497634 4 17774455969771889489 5309563 4 18121782995988964787 57527585 103 16878810303534847697 6287921 2 18187661192892227796 6371009 1 18191297389952587676 6913067 236 18196637713068479210 7399639 24 18198612427409847320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 11.28 4.85 1.26 6.93 1.51 0.06 -2.46 -2.15 -4.32 -1.11 -0.89 0.05 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 96 47 23 102 79 12 74 69 56 93 83 90 110 40 67 108 59 32 75 43 28 104 22 54 60 25 100 97 87 31 61 94 39 101 78 57 55 103 81 21 33 86 58 44 99 92 35 63 91 30 46 6 50 95 14 18 17 64 29 9 98 13 71 10 41 34 37 4 53 66 24 26 105 82 85 89 80 107 7 68 27 62 3 88 16 19 106 72 77 36 109 65 49 15 48 20 52 42 84 45 70 73 51 38 8 5 76 11 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.57 10 0.03 11 0.62 12 0.12 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 29 0.37 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.59 7 -0.14 8 -0.01 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 10 12 16 19 22 23 rings 6 4 8 10 12 13 18 rings 6 5 9 17 25 26 27 rings 6 7 14 15 20 21 24 rings 27 1 0 1 0 0 0 0 1 4