60193866 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 17 17 18 18 20 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 31 31 31 32 32 32 33 33 33 19 24 60 26 30 33 9 13 19 15 16 26 14 22 50 9 10 11 12 34 35 14 18 15 37 38 16 36 39 14 24 40 42 43 41 44 19 20 21 45 22 25 23 46 49 23 47 48 27 51 52 53 54 28 55 29 30 56 30 57 31 58 59 32 61 62 63 64 65 66 67 68 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 5 14 24 40 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 0.9872 4.6632 -5.3694 0.6051 1.602 -3.2609 2.4448 -0.474 0.3737 0.482 -1.2417 -1.4951 2.5945 1.8474 -2.3722 -2.5945 3.1032 0.244 1.8052 3.4374 4.4268 1.4921 4.9204 3.4701 -0.9037 -4.6423 1.6473 -0.7642 -5.2573 0.4946 -6.7595 -7.4289 1.9225 0.7077 -0.2212 -1.9861 -0.5517 -1.6846 -0.9822 3.2234 -3.3139 -1.9786 -2.9088 -2.1893 3.1418 3.1755 4.3411 5.0191 3.0663 3.4381 5.4224 5.5385 3.7384 2.9706 -1.901 2.6531 -1.6552 -5.0448 -4.8131 5.205 -7.2166 -6.983 -7.0315 -8.5077 -7.2669 2.5175 2.4196 1.8239 3.9384 0.0064 0.7451 -6.2727 1.7738 1.2743 -1.8171 0.3356 1.5585 -0.8163 0.7027 -0.0277 0.6712 -0.618 1.7102 1.0218 3.1734 -2.2038 3.0085 4.5843 3.2387 -2.8013 4.246 0.7218 -3.0188 1.1137 -4.1625 -4.3813 1.4139 -4.9443 1.194 1.4209 -6.7896 1.3878 2.4749 -0.9785 1.0897 -0.2069 -0.1763 0.7499 0.6789 2.6938 1.8465 1.9738 2.4482 4.7771 3.6737 2.3225 5.4102 -1.9574 3.7786 5.066 1.7465 0.2709 -2.607 -4.5372 -4.9987 2.4543 0.749 0.05 1.8663 0.1705 0.7342 1.2539 2.4459 -6.6989 -6.3395 -7.8597 0.2068 -1.362 -1.4764 0.7833 -0.3683 -0.6561 0.0021 -0.6568 -1.1597 -0.3718 0.6438 -1.77 -0.3689 -0.263 0.4257 -1.9336 1.0827 -0.0908 0.275 1.61 0.2925 0.1187 1.3519 -1.6206 0.0275 -0.5503 0.408 0.3176 0.7934 0.5003 0.7507 2.0989 0.9594 -2.192 -1.1851 -1.5423 1.4042 1.0717 -2.7288 0.5227 -2.6843 0.1483 1.3662 -2.2931 1.9102 2.6538 -0.7097 0.2434 0.9921 0.1263 2.2069 0.9784 -1.8909 -2.4859 -0.0922 0.5526 0.4032 1.0624 1.5424 -2.1683 0.0139 0.4242 2.8531 2.0206 2.4474 0.0442 1.8255 1.1699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18261128373764077716 10190108 129 18193862378359594897 1100329 8 18410846660378807074 11014199 57 17256811088051930350 11578080 2 18194412314772865556 12342043 65 17679320576819806737 12788726 201 17621574525706317703 13140716 1 18410282645004139820 13540713 4 17841448221911752108 13692114 37 18263085590624628171 13726171 33 17758968400041388236 13955234 65 18339081489025379065 140371 6 16752960936816219758 14955137 171 18193267503993078538 15775530 1 17981056524414486892 15927050 60 18341610489943864534 16114785 44 18053102010681429859 17980427 26 18269816684297104061 19319366 153 18343294882229292725 21033648 29 18266469882518854281 21796203 349 17907037088195530387 22182313 1 17625553650620665700 23558518 356 18053096508463983100 23559900 14 17975962177905562077 23845131 108 18337950216124946481 244849 19 17699590326722946884 2747138 104 17545030507890556314 3178227 256 18337679624426766712 4058900 60 18412547625973178249 4408954 87 17838360797540626715 4409770 3 17397232385030481663 653340 110 17978510059172849979 6695519 79 18339096977004613649 6697151 62 17614819848668833973 79837 15 18050557740547844425 86090 222 17388283177399942531 9658208 31 18267037235045434076 9777508 108 18122347053621630624 9896288 288 15817350144697152523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 10.86 8.91 1.53 19.79 17.26 -0.19 -16.45 4.13 -9.69 5.34 0.74 -0.94 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.435 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 33 31 5 22 18 21 12 19 24 28 13 10 20 29 9 6 7 30 8 17 11 14 27 26 4 15 23 16 34 3 2 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 17 0.05 19 0.58 2 -0.68 22 -0.15 24 0.28 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.08 33 0.28 4 -0.36 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.4 7 0.03 8 0.18 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 17 20 21 23 rings 5 7 10 14 18 22 rings 6 18 22 25 27 28 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 33 1 1 0 0 0 0 0 1 1