53393834 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 16 9 9 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 22 24 24 24 25 26 26 27 27 28 28 29 30 30 31 22 23 32 32 32 19 25 29 32 13 14 19 20 23 23 25 46 12 13 33 34 14 15 35 36 16 17 37 18 38 18 20 39 21 22 40 41 42 24 43 44 45 26 27 28 29 47 30 48 31 31 49 50 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 0.6948 6.6728 8.2897 6.2212 -7.3385 1.5815 6.986 -6.8353 -0.4116 1.9973 -5.9993 -4.9555 -7.2322 -5.4682 -3.6272 -4.6553 -2.8032 -3.3143 -7.6668 -1.4226 -9.0924 -1.0184 0.7469 -1.8103 2.3572 3.8134 4.7274 4.2657 6.0938 5.6321 6.5462 7.025 -5.7299 -6.1673 -7.6046 -8.0464 -3.2519 -5.0162 -2.6737 -9.558 -9.1203 -9.6664 -2.7129 -1.2466 -2.1147 2.7373 4.4027 3.571 5.9847 7.6094 -2.3161 -1.0066 -1.8003 -2.2993 2.0556 2.1663 -0.1763 0.3939 -0.0405 -0.0953 -1.332 -0.8022 -0.5138 0.1844 -1.194 0.8015 -0.5782 0.4122 1.2986 -0.9605 1.3175 -2.2451 -0.6434 -3.4639 1.2419 1.5398 0.5294 2.83 0.8091 3.1097 2.0994 -1.3221 -1.1551 -2.4014 0.083 -1.16 -1.9575 1.5698 0.8928 0.3395 1.5936 2.0592 -3.2304 -4.2022 -3.9381 -0.761 -0.4734 3.6305 4.1139 2.3232 0.6217 1.301 0.0636 -0.4337 1.3044 -0.3884 -0.807 -0.2551 0.0926 0.1305 -1.7509 -0.8233 -1.3521 0.0213 -0.7515 0.9611 0.1902 1.0402 0.3906 0.2915 -0.1086 0.5888 0.242 0.8588 -0.1699 -0.1935 -0.4926 0.0833 -0.5149 0.0613 -0.2381 0.0366 -2.7967 -1.5902 -2.192 -1.0059 -1.4268 1.6337 1.7771 0.0381 -1.1658 0.4551 1.4331 1.4394 -0.0801 0.3317 -0.7537 0.3238 0.2783 -0.2533 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13839982218808927977 10554248 39 18261672675180002756 10625338 86 16298383569924889405 10835480 77 18266457805782779312 11135926 11 18409724046391146991 11374522 175 18195529195175105446 11719270 70 17275107228237111222 12082328 90 18343298206776651495 12120059 20 8862364501114998993 12516196 113 9727641604547245415 13914758 101 18272371970847313841 14150023 79 18187363199160534618 14347424 109 18412823608461690096 15183329 4 18411984672093080098 15289351 153 18337948996307391849 15301273 46 16298106471239907355 15347591 1 18191029117673105050 15357212 105 16445341098627127532 15392192 104 13551475856205943273 15728490 51 8214136348211871329 1577012 14 18343303707754174293 16664035 1 18411417281707828024 18335252 114 18409160017704550077 190975 80 9367347032976976172 19611394 137 17896896541850085347 21298829 104 18409731781463982941 21774942 28 17774451485979539401 23389318 12 9655569695552170833 23559900 14 18268424822777180320 23569917 315 18334862766142987043 24893992 56 18411701011447540713 249057 25 17846791701797581312 2838139 119 18410576197534609141 3103668 31 18043246847465247884 335352 9 18408325488959134918 3633792 109 18411699867915400138 4073 2 18044378460183826464 4144715 1 17753058481537037424 4339292 15 15984525820567350055 437795 51 16443344230892354658 4408954 64 14060424528847825201 44880568 143 14117528622929682019 5085150 59 17060337448245292646 5385378 56 18113051623369913795 58902169 19 18272927249814935548 59755656 520 18260826029636292135 6698420 124 18335145297669966691 99344 41 18131069320504209934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.02 26.93 3.11 1.06 1.67 0.37 -0.1 -8.84 -3.39 -3.33 0.6 1.41 0.2 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 19 67 32 35 68 51 57 12 62 41 14 46 36 13 58 54 61 34 50 64 52 26 45 20 55 33 21 65 56 37 15 47 17 66 23 63 48 60 44 18 49 27 59 29 24 30 7 3 38 39 22 28 10 53 42 31 9 16 25 11 5 40 8 43 2 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.08 10 -0.49 11 0.14 12 -0.14 13 0.3 14 0.12 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 0.57 2 -0.34 20 0.17 21 0.06 22 -0.14 23 0.44 24 0.18 25 0.54 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.34 30 -0.15 31 -0.15 32 1.3 37 0.15 38 0.15 39 0.15 4 -0.34 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.36 8 -0.48 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 9 20 22 23 rings 5 8 11 12 13 14 rings 6 12 14 15 16 17 18 rings 6 26 27 28 29 30 31 rings 32 0 0 0 0 0 0 0 1 3