70580528 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 9 8 8 8 8 8 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 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 24 24 25 25 26 26 23 11 48 14 49 21 25 54 27 8 11 12 18 9 13 28 10 17 29 14 15 30 16 21 14 31 32 16 33 34 35 20 22 23 36 37 19 38 39 40 41 42 20 43 44 24 25 45 46 47 26 27 50 51 52 27 53 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 7 8 11 12 18 1 1 8 7 13 9 28 2 1 9 8 10 17 29 1 1 10 9 15 14 30 2 1 11 2 7 16 21 1 1 14 3 12 10 35 2 1 15 10 20 22 23 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 2.8994 -3.1267 0.1627 -4.3812 -6.8413 6.0111 -1.9533 -1.0796 0.304 1.079 -3.2545 -1.2088 -2.0051 0.229 2.5573 -3.3985 1.0846 -2.2587 2.5108 3.2164 -4.4694 2.6467 3.3231 4.3233 -5.7955 4.4239 5.0013 -0.8961 0.1872 1.1771 -1.1246 -1.7819 -1.7135 -2.006 0.7064 -4.1046 -3.7163 0.5725 1.1087 -2.9687 -1.3697 -2.6863 2.5074 3.0311 2.3983 1.98 3.6654 -3.0788 -0.3253 4.7518 -5.7756 -5.9973 4.9289 -7.6697 -2.6718 0.2579 -2.0416 -1.6741 -0.6231 0.3 -0.1237 1.1323 1.0388 -0.1853 0.3445 -1.3115 2.2794 -1.4936 -0.2882 1.8275 2.35 -0.4099 2.2632 1.078 -0.4754 -0.6053 -1.3945 1.26 0.2546 -1.216 0.128 1.2504 0.8978 0.034 -1.1651 -2.2341 3.2245 2.4347 -2.2503 1.9885 2.448 3.1748 2.6058 0.3053 -0.3685 -1.4088 2.1799 3.2008 -1.6493 0.0176 -0.447 -0.68 -2.8809 2.2445 1.0529 0.6656 -2.0531 -0.1152 0.0018 -1.9632 1.3655 0.0289 -0.6161 -1.7439 0.163 -0.05 0.6116 0.0048 -0.547 -0.4777 0.3466 0.0581 0.5596 -0.1343 0.4083 1.6605 0.9363 0.3294 -0.2325 2.0703 -0.1547 -0.4077 -0.2565 -0.8916 -1.0694 -1.1309 1.6904 -1.0725 -1.5612 -0.3273 -0.1229 1.4315 -0.5737 0.6867 -0.9803 0.9177 -0.6594 2.0892 2.293 1.7971 2.0289 0.7052 2.2897 2.6737 2.4484 -2.2143 1.313 -0.5626 -1.0027 0.7364 -1.3595 -0.5787 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434F93000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.003 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18260552229269838857 10498660 4 17822004285754019148 10693767 8 18131351869650272558 11961588 58 17603874442004882316 12011746 2 18408326604864505260 12236239 1 17967251975006109461 12403259 415 18334286578925617181 12553582 1 18272357681301255132 12596602 18 13984661464686761333 12730499 353 18408608092805525114 12788726 201 18335419028473009161 13140716 1 18124296461930859915 13224815 77 18335979800629649313 13533116 47 17489306437959747785 13944108 23 16317514724288399189 14931854 50 18410019801822419604 15163728 17 16444452487268567877 15196674 1 18412261696882642745 15788980 27 12607402169836170634 16752209 62 18341045220908517952 16945 1 18343011225018688896 17492 54 18188224164715773436 18186145 218 18260258629547723073 18608769 82 18189623898383275123 19862831 5 18411700963496304080 200 152 17775284958499882049 20775530 9 15624273944649889308 20871999 31 18410582760223512396 21267235 1 18343871008477473695 221357 26 18343021086000083620 2215653 11 18341888602472586573 22393880 68 18336821996472066540 23522609 53 18127722407273218617 23559900 14 18339640152243125857 2748010 2 17906452482842344640 2871803 45 18409727365519645161 296302 2 14779268622359548208 3004659 81 18261676961779279734 350125 39 18340771451477903313 4280585 95 17406283127450172982 4340502 62 15574433223763966776 46194498 28 17917717911455902644 465052 167 17917715724958443487 474 4 17168438150797397668 5104073 3 18343015554298439577 59755656 215 18409450301743405407 9709674 26 18339358685750432586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.03 11.84 2.28 1.32 6.1 0.35 -0.18 -1.47 4.88 -0.75 -0.37 -0.74 -0.17 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.271 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.15 11 0.34 14 0.28 15 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 23 0.01 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.68 4 -0.57 48 0.4 49 0.4 5 -0.68 50 0.15 53 0.15 54 0.4 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 13 16 rings 6 15 20 23 24 26 27 rings 6 7 8 9 10 12 14 rings 6 9 10 15 17 19 20 rings 27 7 7 0 0 0 0 0 1 9