49786678 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 8 8 8 7 7 7 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 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 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 25 26 26 27 28 29 29 29 30 30 30 31 31 31 25 31 24 28 8 9 11 9 15 12 28 37 24 29 30 13 15 12 11 14 16 32 14 17 18 33 34 20 21 19 35 22 36 23 24 25 38 26 39 23 40 41 27 27 42 43 44 45 46 47 48 49 50 51 52 53 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 0.2 5.0322 -5.7828 -0.7319 -1.5186 -4.1962 4.266 0.3377 -1.8431 -1.9439 -0.773 -3.086 1.6912 -3.1356 -0.1714 -1.9793 2.3609 2.3293 3.6689 -0.859 -3.1333 3.6372 4.307 4.3677 -0.8928 -3.1672 -2.0469 -5.4503 3.4689 4.9483 0.0958 0.1555 -4.0134 0.3604 1.8757 1.8223 -4.0882 0.0481 -4.0169 4.134 5.3257 -4.0642 -2.1415 -6.1838 4.1357 2.943 2.7286 4.2026 5.5232 5.6267 -0.0576 -0.6705 1.0544 4.6108 -0.5347 -0.9072 -1.7945 -3.8501 -2.6282 1.3372 -2.6468 -2.575 0.2442 -0.4111 -1.8926 -2.2452 -0.5531 -3.9001 1.7091 -1.3573 -2.747 -0.9709 2.4766 2.3263 -2.3606 -1.4725 -0.0438 3.8614 3.711 4.4786 -2.0838 1.8723 2.3261 6.0209 0.0748 0.0534 -4.8411 -0.9678 -3.4381 -3.6346 2.0358 1.761 -2.7504 -1.1775 4.1904 5.5483 -2.8744 2.4223 1.1145 2.5639 2.9893 1.8455 2.9056 6.2737 6.4595 6.4588 0.1906 1.8444 0.7554 -0.0952 0.2927 0.6564 0.6727 -0.1997 0.2058 -0.102 -0.2489 0.361 -0.5029 0.2147 0.0431 -0.2754 0.3388 -1.6374 0.0462 0.0433 -0.7579 -1.9299 -1.0882 0.9221 -0.1207 -0.9218 -0.603 0.8298 -0.429 1.4956 -0.0007 -0.52 0.3492 0.0528 1.2319 -2.3066 0.7532 0.4492 -1.0408 -2.8136 -1.3265 -1.3031 -0.7554 1.0605 -1.1002 -1.0089 -0.015 1.943 2.2911 0.8631 -1.0553 0.6474 0.2966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7AF3600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.8159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18264480681991593203 10670039 82 18336000709279448774 10940486 97 15957522132379998765 1100329 8 17977387462354255915 12107698 1 18260264166504321202 12788726 201 18187378643946761450 13140716 1 18337671893406382545 13402501 40 18342458183544516858 13561361 72 18409449146122961168 13965767 371 17463403920031781422 14117953 113 18268433614796826868 14725015 67 18409719656248606082 15081414 286 18268444579911721155 15320467 1 18193837278491394252 15840311 113 17773623571668390099 15961568 22 18267588090597491118 19611394 137 17610916955646852066 23559900 14 17691680091658440359 24771293 8 18199751504640422235 469060 322 18338532858503635003 474144 1 17679588015400984532 508706 21 18267299842277915708 57307002 19 18268694164582121137 6004065 56 18268424827895437615 6371009 1 17325752696164147349 653340 110 18338237068158157425 7399639 24 18272649052204849886 7808743 9 18045519529593567982 9777508 108 18121786027998265065 9981440 41 18047741612217256835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 9.96 7.6 1.2 3.16 8.97 -0.1 -1.86 2.28 -5.09 -0.33 1.43 -0.2 3.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1322.49 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 37 22 40 17 42 53 15 51 38 47 48 31 30 35 36 26 25 34 32 50 27 11 20 46 9 43 52 19 49 13 45 18 44 28 24 33 23 4 3 41 14 39 21 16 8 29 10 12 7 6 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.08 26 -0.15 27 -0.15 28 0.57 29 0.3 3 -0.57 30 0.3 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.06 5 -0.57 6 -0.54 7 -0.66 8 -0.2 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 9 cation 5 4 5 8 9 15 rings 6 13 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 4 9 10 11 12 14 rings 31 0 0 0 0 0 0 0 1 2