58598733 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 8 8 8 8 8 8 8 8 7 7 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 6 -1 10 1 1 1 2 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 17 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27 28 29 29 30 13 19 18 23 44 23 31 45 10 10 31 11 18 34 22 12 15 14 23 14 16 32 16 33 35 18 20 21 24 26 22 36 27 37 28 25 38 29 31 30 39 28 40 41 30 42 43 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 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 3.5749 -2.679 1.5095 -0.6664 4.4376 -8.652 -7.6197 6.4639 -1.5997 -7.5996 -0.2783 0.7104 2.3112 2.005 0.028 1.3227 -3.9328 -2.6985 4.6268 -5.163 -3.8863 -6.3468 0.4239 4.5774 5.6371 5.7362 -5.0701 -6.3003 6.7464 6.7961 5.5855 2.7685 -0.676 -1.7517 1.5567 -5.1836 -2.9541 3.7179 5.7797 -5.0339 -7.2017 7.5823 7.6596 1.3087 4.4126 -2.215 -1.4654 1.7688 1.198 1.8661 0.3001 -1.5386 2.6911 -0.1637 -0.3531 -0.6737 -0.1321 -1.71 -0.6503 -1.7332 -2.2515 0.1726 -0.5636 -1.3152 -0.4381 1.4897 0.2684 0.9759 -0.2192 0.6871 -1.5049 2.196 1.5855 0.4973 -0.5987 1.8299 -0.2573 -2.214 0.5652 -3.0776 -1.4677 2.0214 -0.0999 -2.3566 3.2245 2.1671 1.1919 -0.7465 2.5117 2.6403 -0.1933 1.3218 -2.2213 -2.5472 2.3722 0.3243 0.9345 1.7554 -0.3053 0.5238 -0.29 -1.1119 -0.2258 -1.0797 0.5639 0.596 0.2463 0.4684 -0.1557 0.4902 -0.2108 0.2769 -2.0147 0.7058 0.7431 -0.9799 -0.4243 -0.1802 -0.0811 -0.9424 1.6411 -1.7469 1.2267 -0.9944 1.2622 0.8403 -0.3766 1.3598 -1.6532 -0.7717 -0.3557 -0.0672 -1.5843 -2.8297 2.9741 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037E254D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.5673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334574659139574802 10165383 225 18409171026792231222 11135926 11 12750955460869613061 11456790 92 18340756041525207498 11991303 11 16415468376711637941 12516196 113 18040720238267818247 12539765 74 17489597727437786039 13165053 68 17771895302339813863 13560911 43 16660369182205500781 13692114 37 18188493591903836139 14028597 1 15719387287672811745 14170010 4 18334298664778432423 14251764 18 17240208733139439503 14556957 393 16343712014573965177 14849402 71 18187938321003624805 14933364 13 18272370858413861035 15131766 46 17630591539805602296 15183329 4 16153715310267202973 15419008 47 18413106139267561393 15840311 113 18273216408467253668 15849732 13 18410016520346527799 18365409 1 18270118041042132935 18681886 176 18260551130517937571 20157964 124 17775568637470029130 20511986 3 18114453462705299347 20567600 234 18411135861495216072 20567600 247 12685101401107684192 21033648 29 18337667616125488394 21130935 74 18188211988236173907 21641784 216 14907909257742254722 21792938 131 16516524379569681466 22122407 14 17775574126090022800 22224240 67 18114183038083576370 23559900 14 17894920654982865347 24771293 8 18262794198483677756 249057 3 17275385392237388422 3044373 193 17775291568881792756 3383291 50 17676780842219809211 34797466 226 17703795799162530614 397830 11 18200597020038638115 437795 51 18272366481863344120 44317340 157 17489300919385500306 4625314 4 17918274234380177039 57527293 21 18043232739308835330 653340 110 17679577840011569597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.05 22.29 2.33 1.66 20.8 0.49 0.36 4.93 -6.48 -1.88 -0.59 -1.89 1.01 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.948 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 3 79 58 63 66 76 33 28 16 26 29 27 23 70 35 51 82 71 34 39 78 48 18 46 77 24 17 42 8 32 7 41 56 37 50 75 44 72 52 60 40 12 49 6 68 4 31 25 73 84 43 47 36 81 22 11 74 54 5 83 15 69 80 57 30 65 45 38 14 19 2 10 67 64 53 62 59 13 9 21 61 1 20 85 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.17 10 0.91 11 0.12 12 0.09 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.13 23 0.63 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.63 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 45 0.5 5 -0.65 6 -0.52 7 -0.52 8 -0.57 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 donor 3 3 4 23 anion 3 5 8 31 anion 6 11 12 13 14 15 16 rings 6 17 20 21 22 27 28 rings 6 19 24 25 26 29 30 rings 31 0 0 0 0 0 0 0 1 5