156414 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 17 9 8 8 8 7 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 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 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 23 25 25 26 27 28 28 29 29 30 31 31 32 32 34 34 30 33 15 16 17 18 27 11 12 13 19 27 51 24 25 52 22 26 24 26 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 46 47 48 19 21 23 22 23 24 22 49 50 28 29 53 32 30 54 31 55 33 33 56 34 57 58 59 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 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 51 52 53 54 55 56 57 58 59 -6.7544 -8.4732 9.1082 2.5473 -0.7345 6.873 1.0565 -3.7459 -1.4035 -3.5509 5.6017 6.7541 7.9395 4.6798 8.0954 9.2527 3.3533 1.1901 0.443 -1.5589 0.5602 -0.8151 -0.9329 -2.9298 -4.9438 -2.7392 0.4549 -5.2238 -5.8542 -6.4142 -7.0445 1.4572 -7.3246 1.0765 5.1181 5.7737 6.008 6.4485 7.6793 8.0763 4.47 5.1611 8.397 8.0245 10.0342 9.5933 2.8557 3.5231 1.1526 -1.5501 2.0646 -3.5411 -3.2071 -4.5144 -5.6493 -7.7535 2.5018 1.8141 0.0439 -1.2959 0.8311 0.3747 -0.6562 3.1747 -0.6008 1.6935 0.0607 -3.2984 -2.2737 -1.3142 0.5495 -1.4991 -0.6129 1.2703 -0.7299 -1.3466 -0.7169 0.439 -0.9145 -1.965 -2.0893 0.344 -1.0791 0.2529 -3.3249 2.945 -0.5245 1.2217 -0.3333 1.4131 4.0487 0.6356 5.3205 -1.431 -2.3287 1.2649 0.2164 -1.9232 -2.3272 0.4188 -0.5401 1.7012 2.0902 -1.3826 -0.3677 -1.3988 -2.3674 -2.8638 1.2115 1.6736 0.8143 -4.3017 -1.2727 1.8341 2.1671 3.8083 6.1154 5.6059 -3.3027 -2.1579 -2.104 1.5485 0.7815 -0.6363 1.1515 0.615 1.2132 0.8316 -0.5336 -1.543 -1.0999 0.4588 -1.6441 -1.2103 0.6037 1.3653 1.1679 0.9988 1.3786 1.1974 0.9841 0.8213 -0.0914 1.0298 0.9662 -1.2152 0.3309 -1.9167 -0.3708 1.0161 -1.4944 0.8599 -1.5119 -0.1498 -1.1828 -2.5436 -2.0786 -0.395 0.1532 1.4429 -0.6815 -2.366 -1.6121 -0.2325 -0.3736 0.9646 1.543 0.8143 1.2927 1.2657 1.0432 -1.5612 1.2054 -0.0421 1.1807 0.8979 0.6932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000262FE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.6302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.143 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18410015420666029720 10816530 90 18187640341074146368 11135609 99 15123499346016701556 11297750 10 17537744439353549906 11456790 92 12179850502756382822 12788726 201 18335144133918491586 13383668 90 17561081380832721277 13540713 4 18120371214447705299 13690498 29 18191593162295502963 13911987 19 18334295336042108979 14068700 675 17489587848496261504 15198563 99 18340495444016075484 15510800 12 14692575454661202206 1577012 14 17095239237820320930 16992727 255 18113624469254896148 16994733 274 15574711409033157092 2026 5 15051730876624515869 20642791 239 18261396675896425400 21756936 100 15357699708306399371 21814621 53 15358262567564042761 21987483 16 10518542321914461175 22224240 67 10809351026931459401 23389318 12 15913329122548460842 23559900 14 18269557298632387912 23576562 1 18268141136187477687 4353968 344 18198914618000458622 4561138 5 17603861175584421048 4616759 239 11530487701578364421 5104073 3 9150635503019179599 563151 248 10375861949537543180 57527452 28 16128654145898468695 5776283 40 18260545632680418689 9689198 14 15864072048525510230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 651.79 25.82 4.16 2.26 30.2 5.73 -1.63 -2.9 -28.64 0.36 2.41 -1.72 -0.67 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1387.264 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 20 52 50 8 16 38 40 35 23 31 25 43 32 19 49 17 44 46 10 27 45 22 21 39 41 29 1 12 37 14 18 42 9 3 51 48 36 28 6 47 15 11 26 13 34 5 24 4 30 7 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 -0.62 11 0.27 12 0.27 13 0.27 15 0.28 16 0.28 17 0.28 18 0.08 19 0.12 2 -0.19 21 -0.15 22 0.31 23 -0.15 24 0.41 25 0.1 26 0.47 27 0.62 28 -0.15 29 -0.15 3 -0.56 30 0.18 31 -0.15 32 -0.14 33 0.19 34 -0.3 4 -0.36 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.55 8 -0.6 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 3 8 10 24 cation 3 9 10 26 cation 6 18 19 20 21 22 23 rings 6 25 28 29 30 31 33 rings 6 3 6 12 13 15 16 rings 6 9 10 20 22 24 26 rings 34 0 0 0 0 0 0 0 1 6