51382054 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 8 8 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 32 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 9 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 1.346 1.9327 1.2385 -0.2429 -1.2785 1.5742 -2.7508 2.1672 1.5429 1.3401 -3.1513 -3.7183 -0.411 -0.4218 -1.0953 -1.1455 1.0148 2.6317 -2.8586 1.9819 3.2213 2.0212 0.2903 1.9537 1.6095 -2.9818 -2.5863 -4.2125 -3.6771 -4.7488 -3.4704 1.5498 -2.2654 -1.1786 0.1683 0.1874 0.1649 1.3656 0.2532 0.2213 -1.1346 2.758 -0.903 0.3628 -0.6822 1.0687 1.009 -0.7456 1.2799 1.3023 1.1782 1.1086 0.2255 -0.6509 2.9162 2.9407 3.5144 -1.869 -0.8874 -0.8402 -0.5342 0.4877 1.2259 -3.0725 0.2836 -1.603 0.3247 0.7978 -0.3387 -0.6156 0.1131 1.5561 -0.4413 -0.0407 1.0293 -1.0655 1.4446 1.4259 -1.0125 -0.9359 -1.5553 -0.9082 0.6957 2.1696 1.2559 2.2037 0.2209 0.8454 -0.7856 0.542 1.966 1.2937 -1.6924 -0.7168 -1.6921 -0.2353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310072600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.2076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.591 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18339347630910944096 107287 299 18194134120770834721 12326174 3 18259984885786465088 12725867 57 18265886974052166772 12932741 1 18113902667382393869 12932764 1 17530689814220335921 14648413 74 18334576841368277497 16945 1 18411138047622825441 20201158 50 18334850602525423067 20279233 1 18334007285913254731 20339313 130 18199767880696275605 20645477 70 18343864416409822759 20653091 64 18200888278881829090 20708731 107 18269853019598692444 20711985 344 17621330034713714854 21524375 3 17613163279013165732 230 275 18343580767504192929 23552423 10 18342179955689337945 3248919 1 18412823599396605617 6049 1 18114192934262823393 8030462 33 17561088020667433409 81228 2 17691409607412648544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.22 4.97 2.04 1.29 5.76 0.54 0 0.07 0.21 -1.7 0.22 -0.26 -0.25 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.5 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 26 5 24 18 17 25 16 6 9 19 3 10 22 7 20 21 8 15 2 11 12 14 4 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 3 0.06 32 0.5 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe 12 1 1 0 0 0 0 0 1 1