66895 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 16 8 8 7 7 7 7 7 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 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 2 3 6 9 5 12 15 28 29 16 30 31 17 32 33 10 11 13 21 14 22 13 14 23 24 16 19 18 18 20 25 20 26 27 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 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 5.2516 5.6501 5.6065 -0.623 -1.2134 5.8094 -2.6933 -6.7554 3.5231 2.8097 2.8555 0.7612 1.4287 1.4745 -2.6046 -3.3322 -5.3602 -4.7121 -3.2481 -4.628 3.3101 3.3916 0.8819 0.9634 -5.2841 -2.6865 -5.1214 6.2596 6.2275 -3.2331 -1.6928 -7.2253 -7.2871 0.0027 1.2249 -1.2914 0.1517 0.1096 0.0673 -2.2912 0.3198 0.0464 -1.1425 1.2704 0.1168 -1.1072 1.3056 0.145 -1.032 0.2608 -0.9739 1.3797 1.4375 -2.1065 2.2087 -2.0388 2.2644 -1.8912 2.3021 2.4058 0.9355 -0.7842 -3.1384 -2.3428 1.2148 -0.5328 0.237 0.9211 0.8026 -0.5883 0.5167 -1.3768 0.1965 -0.265 -0.0066 -0.16 -0.0463 -0.3927 -0.3532 -0.2394 0.3197 0.1625 -0.0687 -0.032 0.2838 0.0892 -0.1389 0.0643 -0.4742 -0.2713 -0.1553 0.4067 0.0628 -1.6913 -1.7711 0.0805 0.3356 -0.2923 -0.3803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001054F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201145646935244352 10366900 7 17275384291908056907 11045977 3 18201718496355519114 11315181 36 18410859875681856273 12107183 9 17617658761019816105 12236239 1 18411135839898787475 12507557 5 18343865541179720121 12516196 113 18060136544009535217 13533116 47 18129942273735655675 13675066 3 17989204871922725564 1420 363 17775289356493476709 14251764 18 18408606959672253747 14341114 176 18411704296253613432 15788980 27 18334017202433396586 17834072 33 18409168826756021708 1813 80 16877947105344681038 19489759 90 18201719544343480337 200 152 18060699490094938625 20281389 69 18260265231044663717 20645477 56 18407761426551044501 20645477 70 18129947762724913926 21033648 29 16844996927692658984 21267235 1 18410302427792349099 21709351 56 18410570716776551389 220451 1 18260271841220573050 23402539 116 18413101771728088533 23559900 14 18341606079402854729 26918003 58 18412263947751162251 300161 21 18408880733171358819 3004659 81 18187087213974349806 34797466 226 17489593380904449644 351380 180 18411135852952624473 3545911 37 18412547608924300669 4073 2 18041283278737455722 4214541 1 18410293610171827337 4325135 7 17821732737016006612 5104073 3 18339646736337963289 542803 24 17385444331963860572 559249 180 18334853901123928251 59755656 215 18341900658208630558 59755656 520 16732700571797339827 67856867 119 18264771132748280637 9709674 26 18341341041408631407 9971528 1 17821446893604459836 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.8 15.75 1.58 0.79 0.81 0.28 0.06 -0.9 -0.43 -0.5 -0.14 0.75 -0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 800.944 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 4 2 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 1.45 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 0.18 16 0.1 17 0.1 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.42 29 0.42 3 -0.65 30 0.4 31 0.4 32 0.4 33 0.4 4 -0.18 5 -0.18 6 -0.98 7 -0.9 8 -0.9 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 6 15 16 17 18 19 20 rings 6 9 10 11 12 13 14 rings 20 0 0 0 0 0 0 0 1 12