60364348 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 9 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 20 14 5 14 31 13 15 40 6 10 11 16 27 28 8 12 13 9 29 30 14 32 33 34 35 36 37 38 39 15 18 17 19 41 42 43 22 23 20 44 21 45 21 46 24 47 25 48 26 49 26 50 51 1 2 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 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 3.7493 2.1846 0.9946 -1.1596 2.1424 3.1303 -0.5412 -0.5362 -0.2258 1.6592 2.853 0.4991 -1.5471 1.1251 0.0861 2.5674 -2.818 1.7565 0.8708 2.5521 2.1141 -3.7501 -3.1137 -4.978 -4.3414 -5.2735 4.0035 3.5306 -1.4998 0.2092 0.0722 -0.1976 -1.0278 1.0292 2.5018 1.052 3.6482 2.1538 3.325 -1.7046 1.6877 3.3226 2.2941 2.1158 0.5307 2.7486 -3.545 -2.3979 -5.7049 -4.5713 -6.2296 3.4167 -1.1914 -2.1693 1.818 -2.4696 -3.3872 0.9264 0.1174 -1.354 -3.1194 -1.1489 1.7894 0.9652 -1.5487 2.3358 -4.7454 0.2809 2.1591 3.2371 3.0596 3.589 0.4814 -0.5803 -0.1796 -1.2413 -1.0409 -3.5695 -2.9024 0.2034 0.5277 -2.4234 -1.9004 -1.8082 -2.4274 -3.4095 -4.011 -1.3147 -0.4216 -0.6769 2.0405 -4.6416 -5.308 -5.3453 1.7584 3.6497 4.2866 1.1578 -0.753 -0.0216 -1.9128 -1.5553 -0.681 -1.6861 0.0498 1.0959 0.8893 0.13 -0.8405 -2.1117 -1.8439 2.1933 1.225 -0.3956 0.0974 -1.1783 0.8213 -0.2748 0.1371 -0.9132 1.5496 -0.1956 1.0166 -0.8811 1.1936 -0.8428 1.2319 0.2137 0.7714 -0.7663 -2.6245 -2.8038 0.3912 -2.7943 -1.2512 2.7652 2.8302 2.0033 1.9617 1.6546 0.3585 1.9179 -0.9167 -0.8338 0.5978 -1.8564 2.4935 1.5572 -1.7073 1.9939 -1.6341 2.054 0.2438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399163C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16335770422396213432 107951 10 17977109290434528932 1100329 8 18341327915882657382 11552529 35 17471291756167501538 11578080 2 17967809406238357725 12156800 1 13001020550842976059 12539773 59 13105545855728486953 12592029 89 18268428108648824649 12788726 201 17690863171682404585 13083527 12 18343008987609778893 131258 43 18125738794255771742 13140716 1 18126559261240406608 133893 2 18337409183216024785 13533116 47 18410575115840992011 14787075 74 18193585378827614070 14866123 147 17835238227229193770 14955137 171 18272083907759841544 15927050 60 18051412074631854694 20567600 347 18122630710705504155 20600515 1 17838055901309957157 21120745 212 17909283381739023750 21421861 104 18269578082095314081 22956985 138 18333446573242649706 23419403 2 17896856834138916207 23559900 14 18262228916157214435 238918 7 17545906161231783714 3298306 158 18267017439372478321 3383291 50 18341344387736261534 35225 105 17472421427038929280 3759504 43 17831866020239503452 394222 165 17988368199271529969 4058900 60 18191601932375803165 5265222 85 17756440609702040388 6669772 16 18268439117114078844 81228 2 17407405732678579901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.96 7.38 5.46 1.81 9.94 0.32 0.09 -4.43 -0.76 -8.57 -1.44 -0.27 -0.42 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.041 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 96 2 82 48 23 103 86 104 50 99 78 83 11 60 106 92 88 39 95 37 49 107 79 98 73 63 90 101 41 15 80 9 53 30 51 94 26 81 61 87 35 56 89 17 77 14 100 6 75 105 34 67 52 66 72 19 38 65 71 44 58 57 32 74 85 102 55 40 10 18 76 59 16 24 93 20 21 54 33 12 25 31 22 91 84 7 4 3 97 5 8 47 13 45 69 64 29 42 68 70 28 43 27 36 46 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 13 -0.2 14 0.57 15 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.73 31 0.37 4 0.03 40 0.27 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 7 -0.18 8 0.18 9 0.06 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 9 1 16 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 3 5 10 11 hydrophobe 5 4 7 12 13 15 rings 6 12 15 18 19 20 21 rings 6 17 22 23 24 25 26 rings 26 0 0 0 0 0 0 0 1 2