69822863 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 15 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 14 27 28 12 13 10 24 11 25 17 7 13 15 16 15 16 17 29 30 11 12 18 13 19 14 20 21 22 23 26 17 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 18 1 1 11 4 13 10 19 2 1 12 2 10 14 20 1 1 13 2 6 11 21 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 1.7497 1.4892 3.9782 1.9869 -3.4447 -0.4259 -1.2305 -2.62 -4.9214 3.1071 1.8026 2.6543 1.0761 2.261 -1.3151 -2.5328 -3.6147 3.6407 1.247 3.4153 1.3368 1.4156 3.0996 4.7857 2.5478 -1.022 1.7337 3.0347 -5.1147 -5.7147 3.5972 0.5391 -1.0377 -2.3876 1.8403 -0.864 0.1548 -1.5082 0.1127 -0.2748 -1.0151 0.9479 -0.7717 2.1192 -1.8466 -0.2364 0.6309 -0.0524 -0.5636 1.2575 -1.506 1.8525 2.4005 -0.5128 -2.4485 -2.8495 4.5236 3.9562 -0.8564 0.6998 0.3412 1.005 0.3002 -1.0359 -0.5682 0.4385 0.0995 0.3802 -0.2628 -0.5336 -0.7519 0.254 0.5668 -0.6357 0.5977 0.0669 -0.2621 -1.4621 -1.583 0.9808 1.3384 -1.2793 -1.2815 0.4348 -1.8278 0.8807 -0.7282 0.8129 -0.031 -0.4978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429698F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 58.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17968933072978418949 10608611 8 18336828713874380657 11615756 256 18336273422101303909 116883 192 18053389795143946324 11715629 250 18123189275202203000 12654215 9 18412266138384969124 13134695 92 18411129226282258564 14250199 8 18413109476535595797 14415576 193 18411421747339789516 14648413 74 18337394949636032584 16945 1 18270419225469841362 17041 50 18411990143622913564 17802600 8 18261106357613784405 18186145 218 18339080376718493809 200 152 17275101700160675603 20201158 50 18343305838163519502 20233049 118 18187081702971919060 20606313 2 18412263921986574702 20645477 70 17846223202498707950 21524375 3 18041277678042293395 22289505 5 18265607697882752621 23402539 116 18268699533354329934 23419403 2 14292014950737956130 23557571 272 17679873888033601259 23559900 14 18412259562267916570 2748010 2 18122915484127472896 3060560 45 18202568380210404462 3524813 1 18114173091155649021 5281201 14 18341336604516874053 5939293 188 18409442626758478400 6049 1 18117016539751386643 7364860 26 18340487867323934752 74978 22 18335702766643848115 81228 2 17981340992909491112 93112 12 18410577305282633207 9709674 26 18411423938048053703 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 310.3 7.23 2.94 0.86 6.42 2.26 0.02 1.33 0.9 -2.07 0.1 -0.28 -0.09 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 636.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 27 49 55 9 30 18 10 46 54 59 42 31 7 36 48 13 56 21 38 52 47 25 29 16 11 26 22 57 15 50 23 12 35 51 45 5 34 4 17 44 53 3 19 39 37 8 24 2 32 43 33 20 6 41 40 28 58 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 0.28 11 0.28 12 0.28 13 0.54 14 0.17 15 0.04 16 0.43 17 0.72 2 -0.56 24 0.4 25 0.4 26 0.15 27 0.1 28 0.1 29 0.37 3 -0.68 30 0.37 4 -0.68 5 -0.57 6 0.31 7 -0.71 8 -0.57 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 7 8 16 cation 5 2 10 11 12 13 rings 5 6 7 8 15 16 rings 17 4 4 0 0 0 0 0 1 2