49851131 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 63 64 65 66 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 15 18 22 9 12 15 9 14 22 18 20 50 31 32 62 9 10 11 13 37 12 38 39 16 17 19 18 40 14 21 23 20 41 42 43 44 45 46 27 47 24 48 25 49 28 26 51 29 52 53 26 54 55 56 57 58 59 60 30 31 32 33 61 34 35 63 36 64 36 65 66 2 2 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 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 8 9 11 10 13 2 1 9 4 8 5 37 2 1 12 4 18 10 40 2 1 20 6 24 15 48 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 63 64 65 66 0.4507 0.3928 -3.0602 -0.5289 -2.4801 1.4943 5.6268 -2.6571 -1.9597 -1.6192 -3.9616 -0.2658 -2.9384 -2.8691 0.5073 -4.6309 -3.6495 0.5193 -4.8303 1.8099 -3.3059 -2.6231 -3.1899 2.7519 -3.6061 -3.5519 -6.0545 -2.2995 4.0431 5.1327 4.3767 6.1128 5.3798 7.3326 6.5955 7.5555 -2.0804 -1.7128 -1.6651 0.3617 -5.46 -5.0762 -3.949 -4.5702 -2.94 -3.287 -4.4659 2.2825 -3.3474 2.1012 -3.1464 2.2919 2.9757 -3.8884 -3.7936 -6.5818 -6.5605 -1.9324 -1.5504 -3.2212 3.8375 6.1218 4.6425 8.0806 6.7917 8.4929 -2.2038 2.6079 -3.5976 -0.1108 -1.43 0.6312 1.9739 0.9117 -0.4169 2.0067 1.1479 1.3195 0.6391 -0.7359 -1.0307 2.4285 1.363 1.5905 -0.0979 -0.4382 1.5424 -2.7946 -1.2325 -0.0025 1.052 -0.3243 -0.1966 -3.2825 0.5512 -0.1991 1.8837 0.7172 -1.5742 0.3257 -1.9805 -1.0435 -0.7277 2.8606 2.4185 1.5954 2.7197 2.3172 3.2849 1.264 0.6492 2.3737 -0.999 -1.2192 2.6096 0.7553 -2.2881 0.7465 -0.858 1.7403 -0.6884 -1.1448 0.6376 -4.3117 -2.7052 -3.2776 2.7763 2.8376 -2.3178 1.0545 -3.0398 -1.3812 1.0827 -1.1895 -0.5897 0.7884 0.036 -0.746 0.1338 0.5958 0.9953 0.8665 1.3582 0.7507 -0.8662 -1.1346 0.7238 0.8168 2.8531 -0.5143 1.2345 0.1955 -1.8527 0.2362 -2.388 1.3062 -3.1235 -3.3874 0.7015 1.629 0.7622 0.238 0.6847 -0.149 0.0551 -0.712 -0.5069 -0.8838 2.0325 0.1876 1.8762 1.6042 1.4759 -0.1744 0.795 3.4446 3.278 3.0694 1.7248 -0.4135 -1.666 -1.5508 -2.6267 1.9595 1.9567 -3.9154 -4.3825 0.7279 0.2325 1.5627 2.1617 2.2188 0.9703 -0.0408 0.344 -1.0058 -0.6502 -1.3184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F8AAFB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.6308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17312821607126312903 10290309 65 17604143723148051618 11135926 11 18335698292064028522 11578080 2 16807284705842428269 12788726 201 17130994144236151744 13782708 43 15266762425502817142 13911987 19 18041267782326457911 14118638 360 13118001102574775336 14747281 78 17393313318205212957 14840074 17 18113905939936593824 14856354 85 18339658809654503305 14955137 171 18114197344772633328 15131766 46 17536334852778538869 15183329 4 18412824664880921106 15361156 5 18130801036131252756 15513586 35 15141257571450071894 15799311 1 18270417031052834830 15849732 13 18408328765855768201 18603816 31 17846210038703585534 18927931 339 17917717919829123878 21033648 144 18336822091699818812 21033648 29 17676477363756511292 21756936 100 18272090466095859409 22393880 68 18041827506912446510 23522609 53 17986703461732979176 23559900 14 18413385458760805776 23569914 152 17036377728919981902 32027 91 18263071125507305402 3610482 184 17988657319253532768 4015057 19 18271798068943923272 4073 2 18336553819716164690 469060 322 17385726945677097779 484985 159 17988917925237367055 497634 4 18338237171316474299 531348 171 17131836426083071166 59755656 520 18410295796051978347 9896288 288 17631465479687195633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 703.33 16.15 2.9 2.31 32.69 1.63 1.66 0.58 1.96 -1.6 -0.56 -4.39 -0.13 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1572.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.4 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 16 14 13 20 21 18 7 11 12 17 3 10 5 1 19 15 4 8 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 11 0.14 12 0.36 13 -0.14 14 0.12 15 0.57 18 0.57 19 -0.29 2 -0.57 20 0.36 21 -0.15 22 0.57 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.3 28 0.06 29 -0.18 3 -0.57 31 -0.3 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.66 47 0.15 49 0.15 5 -0.48 50 0.37 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 61 0.15 62 0.27 63 0.15 64 0.15 65 0.15 66 0.15 7 0.03 8 0.14 9 0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 3 11 16 17 hydrophobe 5 4 8 9 10 12 rings 5 5 8 9 13 14 rings 5 7 29 30 31 32 rings 6 13 14 21 23 25 26 rings 6 30 32 33 34 35 36 rings 6 4 6 12 15 18 20 rings 36 4 4 0 0 0 0 0 1 6