11572869 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 10 12 18 35 21 6 11 25 6 7 10 9 8 16 11 13 12 14 23 24 15 17 18 26 20 27 19 28 22 29 21 30 19 31 21 32 33 34 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 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 2.1961 -5.8631 5.9677 -0.3653 -0.0169 0.5491 -1.3562 -2.2862 1.8973 1.0348 -1.7515 2.7782 -3.6803 2.5236 -2.5995 -1.874 4.1121 -4.5165 -3.977 3.8544 4.7483 -1.375 0.7158 1.3322 -0.0268 -4.136 1.9143 -2.1865 -2.648 4.7622 -4.6216 4.3116 -1.7723 -0.642 -6.0648 -1.87 0.6824 0.8771 1.3158 -1.0857 0.2865 -1.3247 -0.1487 0.4613 -2.171 1.1439 -0.6754 -0.2815 1.7759 2.262 -2.6844 -0.5501 0.838 2.1091 1.9283 0.7602 -3.649 -3.123 -2.3341 2.2649 -1.2621 2.6607 3.2609 -2.9242 -1.3849 2.9831 2.9009 -4.6559 -3.4988 -0.2637 0.6315 0.2735 -0.0534 -0.2201 -0.037 -0.0911 0.0354 0.0513 -0.0232 -0.1396 -0.1026 0.2652 0.1734 -0.1843 -0.1362 0.0453 0.2805 0.1461 -0.0101 -0.1906 -0.0009 -0.7131 0.2843 -1.1839 -0.2975 0.2868 -0.3263 -0.2565 0.7681 0.5174 -0.0337 -0.3312 -0.6224 -1.4963 0.3736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B0968500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.4332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261389001344216168 10319926 262 18127108962285227192 10411042 1 17618503624032363199 10493431 412 18410011035203304585 10616163 171 18338517555234718534 10967382 1 18410292475820289876 1100329 8 18339081621784905641 11370993 70 18410853226945738397 12107183 9 17616530653595157601 12390115 104 18200327510856807297 12403814 3 17676481748564140861 12788726 201 18193543687338381307 12838862 33 18337653278791937437 13140716 1 18121508122308163217 13583140 156 16950551182378695177 138480 1 17546446678687074967 14787075 74 18272364266171727089 14790565 3 18339930328855577457 15042514 8 18265057019130936995 15131766 46 15938117701731478748 15196674 1 18337390443962066360 16087824 20 18339640149272543767 19591789 44 18337953376772606767 20510252 161 18272090440141796601 20739085 24 18047497546532768521 21033648 29 18340190930386376785 21236236 1 18270118041030744655 21267235 1 18336836307307903738 21421861 104 17823123546258477530 21524375 3 18334860493682098921 22182313 1 18197805299912812879 23227448 37 18412262873677113518 23402539 116 18342733048724593725 23557571 272 18128826415773301750 23558518 356 17900822965927678528 23559900 14 18272653446593988974 25147074 1 18261659455223685970 2748010 2 18264778657857563135 335352 9 18410575063948138446 34934 24 18334855026115164010 350125 39 18409730672665665945 3545911 37 18411420609564092888 4214541 1 18410293640062655020 474 4 17749114417438258836 474229 33 18410856556093902039 5104073 3 18335139743765686736 5486654 2 18413672409398916173 59755656 215 18342184336935775508 633830 44 17986110704283757213 69090 78 18409445882221791347 7808743 9 18338514248489624448 7832392 63 18410289242247986182 9709674 26 18412831282576497254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.16 10.12 3.14 0.66 2.94 2.21 0.01 -5.84 -0.66 -1.55 0.45 0 0.1 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.994 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.42 11 0.1 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 -0.15 2 -0.53 20 -0.14 21 0.54 22 -0.3 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.6 5 -0.14 6 0.1 7 -0.03 8 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 6 1 5 6 9 10 12 rings 6 4 5 6 7 8 11 rings 6 8 11 13 15 18 19 rings 6 9 12 14 17 20 21 rings 22 0 0 0 0 0 0 0 1 11