63020139 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 16 8 8 7 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 5 5 5 5 6 6 6 7 7 7 8 8 8 9 11 12 13 13 13 9 12 10 23 10 11 12 6 7 8 10 9 14 15 16 17 18 19 20 21 11 22 13 24 25 26 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -1.5702 1.8346 1.8666 -2.6929 1.897 0.725 1.9641 3.2153 -0.6749 1.8513 -1.4313 -2.8747 -4.11 0.8025 0.8399 1.9731 2.8651 1.1096 3.3363 3.2467 4.0846 -1.111 1.8241 -3.9036 -4.5655 -4.8462 -0.8475 -1.9136 -1.2892 0.9488 0.4774 0.7527 1.4945 0.6384 0.5703 -0.9753 1.4059 -0.2295 -1.0329 1.7877 0.1278 2.524 1.3463 1.3852 1.6648 -0.0282 0.3951 2.3702 -2.8238 -1.9982 -1.2129 -0.5093 0.8984 0.5735 -1.5906 -0.5833 0.097 1.0761 -1.0561 0.8951 0.5386 -0.4047 -0.2561 -0.0297 -0.1581 1.4392 1.9731 -0.6823 -1.6629 -1.7318 1.2598 1.7646 0.2727 -0.6276 0.2079 -0.6316 0.821 -0.7768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C19C6B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.9981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.51 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18202010970474429624 11067466 332 18272092746359528820 12897270 3 18188219795937500077 12932764 1 18262810549044222193 13296908 3 18130790027496933421 14252887 29 16486703583444165525 14350558 41 18343022189785300257 15757776 16 18343014536206547183 15775835 57 17917145108282735054 16945 1 18114192929313709041 17990270 104 18201163143867019246 18186145 218 18336267825927287069 20201158 50 18408885161214075955 20279233 1 18343014506500251377 20645477 70 17988354884914993743 21501502 16 18339647745924425929 21730867 7 18131630093051116752 23402539 116 18114444743362382869 23552423 10 18261395511965347697 23557571 272 18410007724021350933 3248919 1 18334299781459620353 57812782 119 17167854283662173993 58051976 378 18337110184577314045 581208 293 18342175621814193651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.66 5.68 1.65 1.16 3.58 0.26 -0.13 0.76 -0.38 -0.44 -0.25 -0.61 0.08 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 502.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 18 17 19 13 15 9 3 12 5 10 16 2 14 11 20 6 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.08 10 0.66 11 0.08 12 0.2 13 0.18 2 -0.65 22 0.15 23 0.5 3 -0.57 4 -0.57 5 0.06 6 0.18 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 10 anion 3 5 7 8 hydrophobe 5 1 4 9 11 12 rings 13 0 0 0 0 0 0 0 1 1