40024 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 21 8 12 10 14 13 36 16 37 17 38 19 8 9 11 15 10 12 14 16 17 13 22 13 23 24 25 26 27 18 28 29 30 31 19 32 33 34 20 35 20 21 39 40 41 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 7 8 9 11 15 1 1 8 1 10 7 12 2 1 9 7 16 14 17 2 1 10 2 8 13 22 1 1 13 3 10 11 27 1 1 14 2 9 18 28 1 1 16 4 9 19 32 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 -3.0344 -0.6397 -2.4732 1.2076 2.0944 3.4829 -1.3517 -1.8522 0.1749 -1.9652 -2.2652 -1.8529 -2.7168 0.2146 -1.5928 1.083 0.7646 1.58 2.4941 2.65 3.998 -2.5065 -1.7814 -3.1632 -1.8199 -1.3745 -3.7962 -0.1068 -1.2573 -2.6605 -1.1002 0.6896 0.7603 0.2264 1.6866 -2.9232 1.7207 2.4619 4.3233 4.7365 3.996 -1.2977 1.4467 2.6751 -2.4378 0.1796 -1.2801 -0.7317 -0.5609 -0.2416 0.9112 0.3223 -1.5805 1.3308 1.2298 -2.1234 -1.1122 -0.2714 1.7035 -0.5493 0.9269 1.4607 1.2033 0.8057 -0.1704 -1.2247 -2.5372 1.2126 1.9153 -2.186 -2.3737 -2.9123 -1.1727 -1.2724 0.3958 2.7808 2.8382 -2.421 0.1644 1.0504 1.1907 2.5523 -1.1454 -1.0743 0.6405 0.1822 1.973 -0.4943 0.6227 -0.7971 0.6146 -0.9899 1.3633 -1.9091 0.2823 0.0646 1.2145 -0.3068 2.0539 -0.3509 -0.442 -0.5677 -0.9342 -1.895 2.2148 1.7586 -2.9309 -1.7491 0.1239 0.8578 2.2536 1.2134 0.642 -1.3252 2.4926 2.7318 -0.4647 1.4867 1.0069 2.873 -1.8958 -0.1723 -1.0228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009C5800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336823105116648850 10863032 1 18343589529274452068 10948715 1 18266752281087093521 11578080 2 17417804080098212200 12173636 292 18261970603569853079 12423570 1 16262695797830690209 12491281 212 18340778073736945716 12654903 92 18196367009574327917 12808571 1 18268435637752777145 13024252 1 11963660175500428589 13140716 1 18335987480558669368 13299463 15 18200589323224784263 13583140 156 15864625210770846532 14115302 16 17845937303847457046 144361 1 18412255155747482935 14614273 12 16298664005244940795 14817 1 11314865705706427235 16752209 62 17703213062800971231 16945 1 18122631814459371136 18186145 218 17240207634017909366 18981168 100 18187362112422174600 20525323 117 18408887360200447036 21501502 16 18410012122056877460 21524375 3 18125164831831772017 22802520 49 18335994107376741246 2334 1 18335988657232002356 23419403 2 17035008244052699083 23557571 272 17984950882598512403 2748010 2 17184758433405286204 528886 8 18409456898781244160 7832392 63 18338802204160631972 90525 40 18060427906111484599 9999458 23 17827934918678247053 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 5.02 2.29 1.64 3.08 0.09 0.32 0.88 -1.21 -0.56 -0.04 -0.46 -0.38 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 872.108 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.3 10 0.38 12 -0.05 13 0.28 14 0.42 16 0.34 17 0.28 18 -0.29 19 0.49 2 -0.56 20 -0.12 21 0.14 25 0.1 26 0.1 3 -0.68 35 0.15 36 0.4 37 0.4 38 0.4 4 -0.68 5 -0.68 6 -0.57 7 0.09 8 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 6 9 14 16 18 19 20 rings 8 2 7 8 9 10 11 13 14 rings 21 7 7 0 0 0 0 0 1 8