53301930 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 16 16 9 8 8 8 8 7 7 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 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 23 24 24 25 26 26 27 13 18 20 25 10 14 19 39 19 21 18 20 38 20 21 40 11 15 16 12 28 29 13 17 14 30 31 34 35 36 32 33 37 18 19 22 23 24 25 41 26 42 27 27 43 44 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 2.0736 -0.6073 -7.337 5.906 2.4745 0.6665 -2.4426 -0.1083 -2.3704 5.9793 4.6889 3.4746 3.5795 4.8635 7.1773 6.2435 2.1202 1.2531 1.6706 -1.0007 -3.0056 -4.4893 -5.231 -5.1417 -6.6247 -6.5354 -7.2771 4.6463 4.7051 4.7996 5.142 5.398 6.4373 7.3028 7.0598 8.1036 7.1077 -0.5495 2.1526 -2.9604 -4.7423 -4.6088 -7.0439 -8.3623 1.8027 3.1543 -1.7128 0.7065 -2.9236 -2.067 -1.034 0.5125 1.2409 -0.255 -1.1145 -0.2614 1.0231 1.6929 -1.1572 0.4338 -0.6137 0.4187 -1.8824 1.5744 0.0165 0.0459 -0.8653 0.9855 -0.8371 1.0139 0.1024 -1.6947 -1.8221 2.1943 2.4396 1.049 -0.3 -1.9488 -1.6237 -0.5727 1.1038 -0.4017 -3.7772 2.0451 -1.6023 1.6879 1.7391 0.1226 -0.7426 0.6768 -1.3715 -1.0615 0.2837 1.3627 -0.2886 -0.0465 0.269 0.0142 0.039 -0.1291 -0.6173 -0.9623 -0.3119 1.3628 0.1384 -0.1514 0.6537 0.2693 0.0046 0.0549 -0.6971 0.8534 -0.6505 0.8998 0.148 0.9677 -0.8005 -1.9333 -0.2115 1.6866 2.1526 0.4342 -1.2969 -0.358 1.2912 0.0165 0.6445 0.4585 -1.3288 1.4869 1.5285 0.1859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52AA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.5782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051132493292544824 10299344 5 18413673513368645349 11135926 11 18261106357804039091 11315181 36 17847063294771714921 11524674 6 15841832261780737013 11578080 2 12181001755881300558 11719270 70 18334010580026888690 11991303 11 16805898384630838554 12166972 35 18113059337553703436 12236239 1 18343023293723946125 12516196 113 18272932730547035249 12596602 18 17632858637891310785 12788726 201 17988370248145250921 12838862 33 18336811048626477881 13533116 47 18335984195151157624 13692114 37 18340477980399358130 14068700 675 18413390934116822120 14251764 18 18343586244468489185 14394314 77 18342460296990634905 14681490 219 18336264561652291993 15119646 104 18335703814652628987 15131766 46 15142959697956132974 15183329 4 18259703402214349951 15419008 47 15864066589690539733 15439362 3 18046911764375635013 15927050 60 17623287582419395804 16993438 75 17823992336243544931 17492 89 18123751946341602046 18681886 176 17917424367689336731 19319366 153 18187640301765533706 20028762 73 18341896277584815558 20511986 3 18343011191023116093 21033648 29 12108082135942355636 21267235 1 18409737231444515996 21315763 178 18412825764112740149 21521721 280 18261961842206191768 21623969 137 17968392194814043371 22224240 67 18409162225749899658 22956985 138 17390211639207000946 23035841 295 18343866610715870581 23522609 53 18125753203486226049 23559900 14 18189053273724345681 23569943 247 17695924228813207398 255183 451 18123473774706997438 3004659 81 18260265252413771240 335352 9 18260554420890232302 34797466 226 16773800320643666744 397830 11 15194702654175315711 4073 2 17822581610957712027 4098825 35 17604422999570660293 4325135 7 18409167692604976887 5486654 2 18409736174882411654 59755656 215 18334581209460787366 59755656 520 17240481442098975075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.63 20.59 2.4 1.03 15.82 0.31 -0.06 -4.51 2.04 -0.64 -0.28 -0.09 0.02 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.597 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 48 63 34 18 26 32 46 25 61 65 8 53 56 30 7 55 12 44 42 33 41 5 24 37 17 59 49 9 3 40 6 67 54 45 13 14 70 28 50 16 22 20 68 39 38 27 29 51 4 23 58 52 47 69 43 10 64 35 57 72 60 66 19 21 11 31 36 15 1 71 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 3 -0.19 38 0.37 39 0.5 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 5 6 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 4 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 11