2081 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 17 8 8 7 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 5 10 10 11 34 35 6 7 8 9 18 19 20 21 22 23 24 25 12 13 11 16 26 14 27 15 28 17 29 17 30 31 32 33 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 4 10 16 26 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 5.8949 -2.1764 -2.322 -4.9769 -0.781 -0.066 -0.2402 -0.6191 1.4354 -2.8314 -4.2889 2.2399 1.9759 3.6251 3.3612 -4.4164 4.1858 -0.301 -0.4379 -0.847 -0.3192 0.7959 -0.7365 -1.3577 0.3749 -4.7279 1.8158 1.3435 4.2555 3.7841 -3.9162 -5.4675 -3.9601 -4.6114 -5.9636 -0.4031 0.8097 -1.4644 -1.3016 0.6748 0.1218 2.076 -0.2255 -0.0099 -0.3519 -0.0418 1.0554 -1.1935 0.9335 -1.3154 0.8877 -0.2519 0.7697 -0.8541 2.5469 2.7328 2.0685 -1.2909 0.0293 -0.1116 0.409 1.9809 -2.0291 1.7698 -2.2454 0.4761 1.0655 1.8619 -1.7151 -1.1181 -0.0641 0.434 0.0902 -0.4311 0.723 -0.5298 1.0342 1.9507 -0.4122 0.1305 -0.1548 -0.7805 0.0618 -0.6719 0.1704 -1.3541 -0.1964 -1.3876 -0.8537 1.8174 0.1603 1.3847 1.7363 2.7199 2.3982 0.7414 -1.1587 0.3471 -0.9629 0.5418 -2.2385 -1.6069 -1.1469 -1.2887 -0.6105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000082100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.6577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17703789206772950594 10922049 32 8358257059663187977 11045977 3 12319445611124975215 11315181 36 18333740113567873880 11401426 45 18113054935206118158 12236239 1 18342458136521156222 12500047 106 15864361276297674074 12815109 37 18343581832650794426 12916748 109 16588026814397171173 13214271 11 13686299037081515097 13533116 47 17386275507779773650 14787075 74 15123215676338173354 14943859 89 12829209979159896473 15375358 24 17167869672936027960 17834072 8 17894344463033373567 17844478 74 13614246940701861842 1798214 20 18411980256339335150 1813 80 16343712053202497433 18186145 218 16515682260413792613 18222031 100 16774068575088398717 187816 3 18113621183309411649 19010151 120 17988654003253580144 192875 21 18259992574136932592 19784866 170 8790613628134732719 200 152 18411981351687714996 20279233 1 17022913332811287786 20600515 1 17203060676111830961 20645477 56 11169919411357107358 20645477 70 18261394412507032526 20671657 53 18059578022499796425 20871999 31 18341045229767464657 21267235 1 18340779190649975806 23402539 116 18273215261726874497 23402655 69 18114180804710690348 23557571 272 17489030357873307048 23559900 14 18410853296013595880 26918003 58 18334858324808133930 293599 30 11097854094872827782 296302 2 17095533919625618428 347723 3 16008745788392205797 4214541 1 18259984873070199429 5283173 99 18261947445064664373 57005193 9 18408321081832260458 633830 44 16153427268058708527 69090 78 17967533488643086339 7495541 125 18270684311146639139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 335 10.64 1.49 1.16 1.24 0.19 0.36 -2.22 -3.15 -0.19 0.14 -0.6 0.25 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 676.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 30 33 51 57 15 77 45 75 46 12 60 54 32 24 68 69 35 55 64 25 73 52 41 8 56 27 50 19 39 23 66 61 4 34 43 11 78 20 49 81 28 26 3 38 17 65 18 31 16 79 37 71 48 74 7 72 5 22 14 76 36 42 2 13 9 21 62 70 44 6 53 80 67 40 58 47 59 29 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.66 11 0.33 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 0.18 2 -0.43 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.36 35 0.36 4 -0.99 5 0.28 6 0.14 9 -0.14 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 5 1 3 acceptor 1 4 cation 1 4 donor 3 5 7 8 hydrophobe 6 9 12 13 14 15 17 rings 17 1 0 1 0 0 0 0 1 1