60107100 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 9 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 23 11 15 12 5 6 10 7 9 8 12 8 27 28 11 29 13 30 13 14 31 17 18 16 32 33 19 20 21 34 22 35 24 36 25 37 23 38 23 39 26 40 26 41 42 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 8.3192 -3.4014 2.8045 0.6001 -0.1733 1.897 0.6464 1.9516 -1.5602 0.0798 -2.0659 2.9891 -1.2276 4.4135 -4.1478 -5.5489 4.6826 5.4639 -5.8752 -6.5252 6.0019 6.7831 7.0522 -7.1777 -7.8278 -8.154 0.3392 2.8243 -2.1916 0.7322 -1.6679 -3.7177 -4.1549 3.8908 5.2749 -5.1225 -6.283 6.2124 7.6013 -7.4317 -8.5879 -9.1681 0.7001 -0.5002 -1.9532 -0.1601 0.9953 0.1708 2.0469 1.5255 0.8709 -1.413 -0.3379 -0.7548 -1.5291 -0.3665 -0.7833 -0.2771 0.6595 -1.0319 1.0241 -1.108 1.0196 -0.6717 0.354 1.4944 -0.6377 0.6634 3.0766 2.0927 1.7531 -2.2741 -2.4832 -0.3245 -1.8677 1.1753 -1.8295 1.6817 -2.123 1.8133 -1.1885 2.5077 -1.2845 1.0296 -0.6439 -0.791 0.7699 0.0804 0.1253 0.4019 0.4754 0.6494 -0.1785 -0.244 -0.4925 0.4621 -0.5301 0.1661 0.3772 0.1981 -0.7399 0.7984 0.5804 -0.3513 -1.014 0.5243 -0.3818 0.4131 -0.5187 -0.1363 0.5969 0.9432 -0.153 -0.2789 -0.7947 1.2795 0.5471 -1.2748 1.5119 1.0072 -0.655 -1.7247 1.0173 0.7101 -0.9471 -0.2667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395295C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050568443600661895 10299344 5 18335138696004506239 10319688 140 16226873450835741674 10670039 82 16271934779369759731 10906281 52 18340220625599759291 11315181 36 18261112985613141051 12166972 35 17846495972325562241 12236239 1 18408605859337738611 12838862 33 18341315752403152944 13914758 101 12895081708021895643 14251764 18 18410290311673756859 14251764 46 18040715875071551506 14849402 71 18410295852224442465 15183329 4 18342741814758171441 15198563 99 16271658788386317929 15301273 46 16989127543465056252 15419008 47 14706921860921593535 15439362 3 17975134550614604900 15461852 350 16773789321511743613 15849732 13 16988561316462345605 16087824 20 18340207389349836313 16120349 18 18040434425479802621 18006028 8 17846498136224161929 18681886 176 17988916804324183763 20157964 124 17022903459150849118 21150785 3 18131354115769727477 21267235 1 18411136905852699082 21521721 280 17458347455023371952 21792934 111 18341600504672441816 21792961 116 18187355481309083230 22224240 67 16630521838972090454 22311459 1 18341894090849966310 23516275 137 18043263361588062827 23522609 53 18264793037287517349 23559900 14 18114461283914546665 23576562 1 18196935689383686717 23622692 88 17489586779418175597 249057 3 15554441924817363253 255183 451 18123192304167646310 3178227 256 18338247037167797971 335352 9 18342736343001322567 34797466 226 15936412238864138974 350125 39 18411698772968297409 397830 11 15503239919086071269 4017518 198 16988566813794035166 4073 2 18041001795123701539 4325135 7 18186803578243636340 4340502 62 16515404058307955874 4463277 17 18411981368698948008 5283156 175 18409166589800714538 5758199 1 18187082858044081731 59755656 215 16988567879203788807 59755656 520 18334570274833150751 6009941 240 17168151164924050451 6081469 158 15554453977118042420 6328613 192 18336270132129773461 6371380 46 18343298201732636715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.07 24.4 1.64 0.87 11.74 0.14 0.03 2 2.19 0.25 -0.17 -0.51 0.01 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 49 33 50 22 56 54 57 55 13 43 37 24 85 11 3 72 62 84 59 64 40 19 8 46 32 15 61 23 17 26 66 35 83 70 27 75 67 7 42 86 53 68 48 14 71 45 78 47 5 34 44 73 18 41 81 52 77 30 51 25 6 16 38 20 58 2 29 4 76 39 79 69 63 74 31 28 10 9 36 60 12 65 82 21 80 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.19 10 -0.18 11 0.08 12 0.57 13 -0.15 14 0.09 15 0.42 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 -0.2 6 -0.24 7 -0.15 8 -0.15 9 -0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 14 17 18 21 22 23 rings 6 16 19 20 24 25 26 rings 6 4 5 9 10 11 13 rings 26 0 0 0 0 0 0 0 1 1