6437384 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 8 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 11 15 15 21 13 24 14 25 16 41 17 42 18 43 20 44 22 51 26 12 19 27 13 28 29 14 30 17 31 16 32 18 33 19 34 20 35 23 21 36 22 37 38 39 26 40 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 1 1 1 1 1 11 1 19 12 27 2 1 13 3 12 14 30 1 1 14 4 13 17 31 1 1 15 1 16 2 32 2 1 16 5 15 18 33 1 1 17 6 19 14 34 2 1 18 7 20 16 35 2 1 20 8 18 21 36 1 1 21 2 20 22 37 1 1 19 11 17 23 26 40 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 0.1731 -1.5792 2.6638 4.4177 -1.7053 2.7398 -4.1804 -5.2091 -2.3356 -0.7155 0.9656 2.2217 3.2252 3.5681 -1.2164 -2.0015 2.3176 -3.5069 1.3379 -3.8403 -2.9572 -3.1899 0.8454 2.3799 5.5938 -0.0123 0.4239 1.9247 2.7229 4.1267 4.1142 -1.4473 -1.6729 1.8314 -3.8997 -3.7093 -3.1556 -2.9524 -4.223 1.1108 -1.9873 3.3761 -3.8394 -5.3327 2.3184 3.1704 1.4062 6.3318 6.0255 5.4113 -1.4202 -0.8668 0.4421 -1.9871 -0.042 -2.7787 2.2105 -2.7337 -0.0395 3.0383 2.7013 -0.0266 -0.7742 -1.0339 0.2627 -0.5668 -1.8518 0.9854 -1.5871 1.2129 -0.3943 0.8074 1.9719 2.4127 -3.2159 -0.7132 2.5665 0.186 -1.6919 -0.1534 -1.4673 0.9455 -0.2219 -2.316 0.4018 -1.437 -0.6758 1.1634 1.6965 2.3285 3.3095 -2.3843 1.9881 -2.904 0.2254 -3.9894 -3.5082 -3.1914 -0.622 -0.2635 -1.7823 2.7208 -0.2578 0.5547 0.461 1.4107 -1.1658 1.4238 0.4317 0.6285 1.0482 -2.691 -1.094 -1.5714 -0.4417 0.3044 -0.385 -0.1216 0.8245 -0.09 -0.3125 0.8063 0.4619 1.4194 -0.6618 -0.1921 0.9876 -1.778 -2.0215 -2.0876 -2.3273 -0.8904 -0.3622 -1.402 0.8159 1.6153 -1.1024 1.8584 -0.5582 2.4523 1.3783 -0.113 -2.0087 2.125 1.3263 -0.2989 0.5798 -0.8909 -0.6879 1.7906 0.0874 0.8468 1.1293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00623A0800000024 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.2824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18059290959522330553 12166972 35 18191295186570353463 12251169 10 18272086106456127306 12553582 1 18187372029670693710 12633257 1 18272083894632541768 12892183 10 18273211989225376930 13009979 54 18337122266278346985 13140716 1 18196371639559979771 13692114 37 17322934661196141285 13965767 371 17833849178607278049 14178342 30 18411983559275012034 14223421 5 18272370896899651232 14790565 3 18340210799653784192 17492 89 18339369676878548979 1813 80 17458914743094267750 20691752 17 17969236572061639176 20715895 44 18339645539081771721 20739085 24 18188490297837382676 21033648 29 16988552464587555042 21756936 100 16627413683421607264 2255824 54 17971768914712295870 23419403 2 17981572121900308373 23559900 14 17773898448562191463 4409770 3 17467069652806159221 5104073 3 18269843175892574339 6992083 37 18335713714900724229 7097593 13 18411986823318307747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.26 8.76 3.53 1.58 0.45 0.04 -0.62 -3.26 4.54 -1.3 -0.79 0.3 1.18 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 979.741 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 36 71 49 33 46 7 74 32 80 73 15 54 56 29 60 63 20 68 82 21 79 66 52 43 45 78 64 51 72 34 17 65 41 75 62 6 81 76 18 59 57 19 5 25 39 67 70 37 55 69 58 11 31 4 50 47 44 24 22 10 9 3 27 1 77 28 40 16 23 26 61 30 2 53 42 48 35 13 12 8 14 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.56 11 0.42 13 0.28 14 0.28 15 0.56 16 0.28 17 0.42 18 0.28 19 -0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 -0.09 24 0.28 25 0.28 26 0.49 3 -0.56 4 -0.56 40 0.15 41 0.4 42 0.4 43 0.4 44 0.4 5 -0.68 51 0.4 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 11 12 13 14 17 19 rings 6 2 15 16 18 20 21 rings 26 9 9 0 1 1 0 0 1 1