69423574 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 15 15 15 17 17 17 7 8 14 17 13 16 31 16 9 10 13 11 12 14 18 19 11 20 12 21 22 23 15 24 25 16 26 27 28 29 30 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 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 -2.8925 -5.675 3.1081 5.7421 5.3413 1.1992 -1.5507 -3.7174 0.6131 0.4102 -0.7618 -0.9647 2.6329 -5.0793 3.5825 4.9603 -6.9482 -3.2989 -3.8218 1.2002 0.851 -1.2137 -1.538 -5.7186 -4.9673 3.6856 3.1428 -7.3595 -7.6312 -6.8551 6.6377 -0.2873 -0.4429 1.5579 -1.5522 0.6773 0.2469 -0.112 0.8682 -0.972 1.2862 -1.1515 1.1069 0.4333 0.4439 -0.7629 -0.4481 -0.8916 1.5843 1.3403 -1.7942 2.2393 -2.1019 1.9313 1.323 -0.0767 -1.2191 -1.4823 -1.5631 -0.0458 -1.4433 -1.3365 -0.2261 -0.5084 0.6371 -0.3842 -0.576 0.2241 -0.0785 -0.0841 0.5656 -0.2686 0.4143 -0.4199 0.3804 0.4309 0.2405 -0.2815 -0.0656 0.6339 -1.0677 0.9651 -0.5496 0.685 -0.8335 0.5672 1.3892 1.2307 -0.4592 -0.824 0.0591 0.8749 -0.7216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042351D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.6159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.931 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117890 112 8142084268943430951 12011746 2 17894347783285816131 12166972 35 18342178894943900601 12236239 1 18202847647526360801 12592029 89 17489873704613647694 12616971 3 14620786128913321649 12714333 28 12685092587981991725 13533116 47 12895084981261853148 13862211 1 18333446521539069947 1420 363 18335422383300928563 14251764 18 18413106165384543728 14350574 20 18411136922536553276 14911166 2 18259423026527753458 17834072 33 18272930539997247445 17834072 8 18334013899688123791 18222031 100 17458621233461139301 200 152 17703788102649454384 20645477 70 18341333289008362886 21150785 3 17822014237076880967 21267235 1 18408327700988436003 23035841 295 18273495680906508375 23402539 116 16630803292843300905 23536379 177 17489871527075472331 23559900 14 18271237343345497016 300161 21 11314026885687497921 3004659 81 18261676983407045006 347723 3 14117801314867154151 3545911 37 18334294280123465755 42788 4 18410012126193641005 4340502 62 15339121238387260893 4463277 17 18333732403505712525 465052 167 18131354098669148878 4990 188 18271810098756500302 5374978 207 10592044644356256950 59755656 215 18260547805802202875 7495541 125 16200143365882430603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 14.58 1.35 0.72 9.66 0.06 -0.03 -3.9 1.96 -0.61 -0.02 -0.09 0.02 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 654.295 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 40 2 24 60 4 15 54 62 61 38 11 31 33 17 3 52 55 36 63 41 5 42 26 9 25 44 45 50 67 27 19 69 56 39 7 23 58 49 10 57 12 66 43 22 48 65 32 29 47 35 21 30 51 68 37 59 34 28 16 13 20 6 14 64 8 53 46 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.42 14 0.28 15 0.12 16 0.66 17 0.28 2 -0.56 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.57 31 0.5 4 -0.65 5 -0.57 6 0.09 7 0.08 8 0.28 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 15 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 16 anion 6 6 7 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 3