25102716 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 17 17 16 9 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 26 26 27 27 28 28 30 30 31 31 32 33 34 34 34 25 29 5 6 9 17 21 20 51 20 10 11 12 15 35 13 16 36 14 37 38 14 20 39 18 19 21 22 23 24 25 40 26 41 27 28 42 30 43 31 44 29 29 45 32 46 32 47 33 48 33 49 50 34 52 53 54 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 10 9 12 15 35 1 1 11 9 16 13 36 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 1.3161 4.5081 -1.7683 -1.8381 -1.7017 -2.1193 0.1616 2.288 -0.2797 0.8731 0.0771 1.5344 1.059 1.711 1.7763 0.4499 -2.8327 1.2275 3.1527 1.2675 -0.5469 1.7911 -3.7655 -2.7432 2.055 3.9802 -0.2027 2.1353 3.4313 -4.6089 -3.5866 1.1384 -4.5195 -5.4207 0.4843 -0.8438 0.8783 2.4778 2.3693 0.1575 3.6311 2.5939 -3.8545 -2.0306 5.0502 -0.9792 3.1799 -5.332 -3.5095 1.4065 0.2588 -6.3442 -4.9391 -5.6772 -4.3085 -3.8367 1.3104 0.2013 1.0095 2.6224 3.75 4.3122 0.8545 0.6087 1.5443 1.9579 2.6625 2.8608 -0.5223 0.5322 0.1334 -1.7609 -0.3195 3.667 -0.0873 0.2264 0.5515 -1.2156 -2.7965 -1.355 -1.0125 -0.6989 -2.5936 -0.3797 -2.1467 -1.3183 -1.7287 -2.7244 0.212 2.0106 2.4979 1.836 3.714 -1.9219 0.6247 0.7221 1.5951 -1.5555 -1.1788 -1.4946 -0.9304 -0.0419 -3.1944 -2.0376 4.411 -2.8281 -3.7055 -2.4188 -0.3215 -0.0837 -1.735 1.9042 -3.1428 -1.2528 1.8564 1.2294 -1.0146 -1.9584 0.2868 -2.2996 0.0391 -1.1153 -1.4841 1.3648 -0.9687 -1.1516 -1.3824 1.0902 2.1186 1.5965 -0.0196 -1.3118 -0.7175 -0.9483 3.104 2.5819 -0.6159 0.5863 -0.7057 3.3357 0.2433 0.8923 -2.9052 0.6578 -2.9967 -2.8402 -1.255 -1.2354 -1.6142 1.0624 0.2673 -2.0575 -0.8709 3.6904 2.7685 1.324 -0.984 4.1039 2.5746 0.3142 0.9638 1.9124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F097C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.0119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 14812694523079266963 11578080 2 17988072292756597913 11828532 37 14858952682620536507 12156800 1 15967610567637509283 12597179 24 17389117938173480116 12788726 201 17335605419829051732 14863182 85 16661750258634515803 15238133 3 15983448264211263331 17909252 39 18263658418559614619 19315092 285 17916026944419692191 20600515 1 17829859089438254932 20775438 99 17826230989083299787 23419403 2 17753647755371584216 23559900 14 18261108587165840517 35225 105 16604290570845798255 394222 165 17272587275839460052 463206 1 18337125474788163939 469060 322 18195265325247806662 513532 50 17969779868672449803 563151 248 17616227609815055728 57527295 17 18193025739856543193 6287921 2 18266174127076148927 70251023 43 18187091663180679827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.56 7.27 4.99 3 6.6 1.28 -1.64 -7.92 1.11 -3.32 -0.44 -0.63 0.56 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1435.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 35 2 44 8 27 45 23 15 38 39 31 16 40 26 47 19 14 25 6 12 4 41 33 42 30 29 20 11 32 1 36 46 18 10 17 24 48 22 13 34 37 28 5 9 21 43 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.18 10 0.5 11 0.64 12 0.14 13 -0.12 14 -0.29 15 -0.14 16 -0.14 17 -0.01 18 -0.15 19 -0.15 2 -0.18 20 0.71 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 1.45 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 0.14 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.5 6 -0.65 7 -0.65 8 -0.57 9 -0.85 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 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 20 anion 6 15 18 19 25 26 29 rings 6 16 21 22 27 28 32 rings 6 17 23 24 30 31 33 rings 6 9 10 11 12 13 14 rings 34 2 2 0 0 0 0 0 1 1