60193863 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 8 8 8 7 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 21 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 30 21 52 22 26 29 9 10 12 13 18 22 17 20 45 22 27 51 9 10 13 14 33 34 31 32 12 15 16 35 36 37 38 39 17 19 16 40 41 42 43 18 21 44 20 23 24 46 47 25 48 26 49 26 50 28 53 54 30 55 56 57 58 59 60 61 62 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 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 5 21 17 44 2 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 -2.3325 -3.7249 5.0955 0.6624 -2.2188 0.364 -4.153 0.0407 0.2243 0.9914 1.9822 1.6267 -1.3615 0.5679 2.9418 3.3659 -0.3345 -1.8167 1.8559 1.6992 -2.2943 -3.3889 3.1426 2.7654 4.2169 4.03 -5.3837 -6.5995 4.8391 -6.8037 2.0484 0.6976 -0.6886 0.983 1.1579 1.2186 2.5263 -1.3116 -1.8043 2.7609 3.3942 4.0876 3.4711 -2.2311 -0.0394 -1.6399 -3.31 3.3196 2.5533 5.206 -3.93 -2.6449 -5.3115 -5.48 -7.4928 -6.4998 5.7946 4.4799 4.1674 -7.7198 -6.8967 -5.9724 -3.2532 1.7743 -3.4342 3.0879 0.1497 -2.5373 -0.4178 1.1206 1.947 2.1671 5.1011 3.892 1.1631 -0.3363 4.9645 5.6719 -1.3689 -1.28 -0.8731 -2.2661 -1.8416 0.5869 -0.352 -3.1506 -1.2262 -2.6046 -0.1378 -0.1748 -4.8363 -1.5353 1.8953 2.5391 2.1322 1.5563 5.796 4.2467 3.3117 0.9149 2.1614 5.5662 4.0017 5.1772 6.7492 -1.8746 -3.4637 -1.5538 -1.498 0.7178 -4.2123 -0.8146 -1.3947 -3.5901 0.8445 -0.889 0.0787 0.5839 -5.3443 -5.1512 -5.1481 -1.5312 -2.322 -1.7909 -1.7271 0.3793 0.6232 0.1332 -0.3313 -0.2081 0.9092 -0.3399 0.9595 -0.9732 0.0033 0.8061 -0.9811 -0.2396 -1.1422 0.1114 -0.3312 -0.4846 0.011 0.0061 -1.8215 0.3251 0.2616 0.21 0.4682 0.4378 1.6139 0.6958 0.5808 0.0445 -1.0338 -1.9611 1.5357 1.6506 -0.1057 1.761 1.0511 -2.0485 -0.9032 -2.0246 -1.3444 0.7496 0.0707 0.3338 -0.237 -2.6516 -2.0456 0.308 0.1849 0.6541 0.781 -2.584 2.0932 2.4052 1.278 -0.0894 0.7483 -0.4048 1.3879 -0.5547 0.7999 -0.62 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18049189892871360803 10190108 129 17471873857970666883 10411042 1 18265615377542772818 107951 10 17692548010112221668 1100329 8 18341335599130542648 11136131 41 18191860339119285307 11297750 10 18041274362512365413 11445158 3 18413384337436524053 11763715 3 17976283260938574044 12788726 201 17612024876471667344 13140716 1 18194123138476005777 13540713 5 18058161916274732815 138480 1 18410288099934709760 14400156 96 18116164432159159205 14790565 3 17833555973795559905 14955137 171 18338520737831670211 15042514 8 18122343467440223274 15230672 131 17831024886373224012 15664445 248 18199771222739982310 15927050 60 17980768456124977742 17980427 26 18197213861161327197 18785283 64 18336264647161384448 19319366 153 18125448763361081241 20739085 24 17912668825000814617 21033648 29 17630306568461177939 21796203 349 18049759314574976475 23559900 14 18408037399911915785 23845131 108 17975135658282630827 249999 5 18338240491326519185 25147074 1 17986948755608749623 283562 15 16896790268954862076 5104073 3 18123461679793723186 563151 97 17834952354126818621 6058803 2 18129375068176487167 6679774 75 18043518629375251376 77188 2 18337393721381264072 79837 15 17328865907920663640 9896288 288 17472974004874106506 9981440 41 17688301708889685880 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.85 11.23 7.58 1.16 18.18 7.39 0.23 -6.6 -3.78 -16.17 0.09 0.87 -0.11 -2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1240.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 16 14 6 3 20 18 5 8 15 9 10 17 4 11 13 19 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 0.21 11 -0.19 12 0.37 13 0.3 14 -0.16 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.3 29 0.28 3 -0.36 35 0.1 4 -0.69 40 0.1 41 0.1 42 0.1 43 0.1 45 0.27 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.37 52 0.4 6 0.03 7 -0.73 8 0.16 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 cation 1 6 cation 1 6 donor 1 7 donor 4 4 8 9 10 rings 5 6 14 17 19 20 rings 6 19 20 23 24 25 26 rings 6 5 8 13 14 17 18 rings 30 1 1 0 0 0 0 0 1 2