9904242 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 7 7 7 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 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 18 19 20 20 20 21 21 21 4 10 11 14 19 41 22 5 6 23 7 24 25 8 26 27 9 28 29 9 12 13 15 30 31 16 32 33 14 18 17 34 17 20 35 36 21 37 38 39 19 40 22 42 43 44 45 46 47 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 1 6 5 23 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 -2.9084 4.2607 5.7036 -1.8114 -1.9023 -0.471 -0.8133 0.721 0.5562 -4.1975 -2.8051 2.04 1.6653 3.1155 -5.3404 -2.8308 2.9607 2.5893 3.953 -6.6935 -2.7031 4.9114 -1.8556 -2.8411 -1.7954 -0.4552 -0.2962 -1.0796 -0.7763 -4.3293 -4.3201 -1.8976 -3.5783 1.5234 -5.3656 -5.2524 -3.7638 -2.0037 3.8109 2.0367 5.1928 -6.8295 -6.7953 -7.5 -3.5265 -1.7602 -2.7258 0.2994 -0.2662 2.8953 -0.4554 -1.9268 0.124 -2.7323 -0.7266 -2.0964 -0.2399 1.7164 -0.1994 -2.8879 -1.0263 0.5287 1.8932 -2.3707 1.0855 1.0119 -0.0273 3.358 2.0429 -0.4519 -2.4095 -2.0319 0.2393 1.1072 -2.8519 -3.7342 -1.261 -0.2901 2.1633 2.3249 -3.9336 1.5803 0.4912 1.5339 1.3896 -2.9938 1.9682 -0.61 0.0384 -1.0762 0.5382 3.9473 3.7798 3.4669 0.608 -0.1468 0.5589 0.006 0.4065 0.4693 -0.2991 0.0876 -0.2354 0.1766 0.2604 0.097 -0.5687 -0.2314 0.8348 -1.2556 -0.571 0.3891 0.2297 0.4188 -1.6446 0.41 -1.09 0.1242 1.4945 1.5615 0.0199 -1.3573 0.1462 0.5458 -0.9109 0.6817 0.7381 -0.8356 0.5374 1.9273 -1.6995 -1.7622 -0.8269 0.6842 -0.3335 -0.6657 0.7151 0.8965 -1.2284 -1.2815 -2.7337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097207200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.8801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187363285433894152 10165383 225 18343023336658074432 10411042 1 17837781024020964846 10608611 8 18337110051354212991 11595378 159 17458614601720430433 11796584 16 12175616261596720724 12390115 104 18055934305595162320 12403259 226 17974853865256995359 12403259 415 18336266743258061397 12730499 353 18341622520089270802 13140716 1 18046349896795163105 13402501 40 18410292527539758873 13583140 156 16951104258065152948 15196674 1 18342178903058951242 15475509 35 16878497926680217850 15840311 113 18127149485386619337 15961568 22 17968104135183645284 17980427 23 17751642284801285798 18186145 218 18199189477403251911 20645477 56 18410295830305818722 20645477 70 17988086573802464334 21315764 268 18334853896728649556 22149856 69 18265923340400300915 23227448 37 18340204210218572669 23557571 272 17822298925243088437 23559900 14 18124874560577422754 238 59 17906987631023956005 335352 9 18342745109541640438 350125 39 18338522928164822911 3545911 37 18411705391517584186 46194498 28 17988090980280538078 5104073 3 18263370192247385793 5281201 14 18267872670345141399 59755656 215 18340496585938695350 621550 34 18336549322410463335 6327066 14 18268428104443657836 633830 44 17845662425698050045 7399639 24 18334011662352898237 7808743 9 18267018547948599688 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 437.81 11.86 3.53 0.95 5.17 0.57 0.25 7.37 -2.47 -2.17 1.12 0.62 0.51 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 927.696 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 6 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.81 10 0.27 11 0.27 13 -0.15 14 -0.15 17 -0.15 18 -0.15 19 -0.13 2 0.03 22 0.54 3 -0.56 34 0.15 39 0.15 4 0.27 40 0.15 41 0.27 6 0.14 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 cation 1 2 cation 1 2 donor 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 5 2 12 14 18 19 rings 6 4 5 6 7 8 9 rings 6 8 9 12 13 14 17 rings 22 1 1 0 0 0 0 0 1 1