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23 7 27 1 1 26 19 50 29 57 31 2 1 27 23 52 30 58 32 2 1 31 29 59 33 61 35 2 1 32 30 60 34 62 36 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 0.5832 0.2673 -0.8094 0.9461 -2.6146 -1.779 3.3192 -0.1903 -0.1184 1.1834 -0.59 -1.1288 0.8307 0.1673 -0.2486 1.7241 0.7252 -1.5616 -2.4732 2.0357 -1.0531 1.2893 2.9258 -1.3353 -0.2803 -3.6046 3.9052 -2.4387 -4.8374 5.1276 -5.9678 6.0583 -7.206 7.2801 -8.3809 8.2499 -0.5516 1.874 -1.2688 -1.1142 -1.8306 -2.4851 2.8268 1.7607 2.4489 2.2804 1.2889 1.1715 0.0748 -3.4037 -2.5391 3.6664 -3.0154 -3.1331 -2.0391 2.6112 -5.027 5.4545 -5.7855 5.7358 -7.3985 7.6136 -9.1531 -8.8048 -8.1151 7.8493 8.5047 9.1688 -1.6413 2.5883 4.0005 1.3878 1.7073 -2.2149 0.3777 -2.9589 0.1392 0.9978 1.8387 0.5921 2.4855 -1.3637 2.909 0.8907 1.3749 2.3661 0.8566 3.4226 -2.1899 -1.7828 0.4323 -2.879 -2.5278 0.0151 -0.0404 -3.8165 0.1837 -0.5125 -0.6082 -0.9681 -0.4485 -1.4404 -1.2598 -1.9134 0.3072 0.6857 -0.1731 3.192 1.5843 2.7487 3.0958 4.4394 3.4871 -1.5613 -2.8734 -1.3484 3.5253 -0.7214 -2.8075 0.0391 -3.459 -3.9372 -4.8057 0.7064 0.9329 -0.5889 -1.3649 -0.9176 0.3054 -1.4951 -0.6037 -1.7935 -1.9971 -1.8302 -2.9621 -1.3218 -0.5775 2.3772 0.1323 -2.8438 1.268 2.068 -2.3173 -2.2954 0.8753 0.7812 -0.9848 -0.225 1.0756 0.771 0.0716 -0.63 -1.6398 -2.0388 0.3927 0.9931 0.9104 1.7148 -0.9919 -0.1952 -1.1584 -0.0874 -0.028 -0.4961 0.4093 -0.3226 -0.0228 0.6872 0.467 0.3992 0.0289 1.4319 1.8717 1.565 -0.9928 -2.6042 -2.7579 -1.5914 1.677 1.2976 -0.0183 1.3293 1.8442 2.7133 2.5522 -0.8573 1.9517 1.0261 -1.3553 0.3393 -0.7414 -2.8917 1.1737 -1.3566 -0.7819 1.7241 1.2266 -0.6344 -0.3843 0.8849 -0.7352 2.4472 1.2507 1.3784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03432DEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.0146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18407760326807159002 10930396 42 18340186550199437850 1100329 8 18339081604873626659 11578080 2 17981611777159233380 12035758 1 18273220810866897394 12788726 201 18264509355013640572 13140716 1 18335990881993302784 14068700 675 18202563995275771921 15131766 46 15695718256450543002 15219462 58 16627418849907730105 15439362 3 16597289942226879284 15849732 13 18186518817121344846 16728300 4 18045486527139341898 16945 1 18041013816441581476 17492 54 18043272269280791509 20028762 73 17989492944053911343 20691752 17 17679282316328117177 21304304 249 18412825802403552879 23419403 2 17344608552198084970 24893992 56 17968101954437329067 3178227 256 18339657723650367715 3383291 50 18412824672917643650 4340502 62 15410898452638803709 57527295 17 17906178708198813511 57527452 28 18261114054121533714 58260988 393 15195298481971610619 9896288 288 17984424040192939008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.91 13.92 4.15 1.9 1.31 0.59 -0.66 -10.83 3.97 -0.36 0.13 0.83 0.36 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1488.763 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2011.09.13 1 6 8 5 3 7 4 10 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.43 10 0.14 11 0.12 12 0.06 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 19 0.49 2 -0.68 21 -0.06 23 0.08 24 -0.12 25 0.71 26 -0.14 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.45 52 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.53 8 -0.57 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 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 24 25 rings 8 9 10 11 12 13 15 16 17 rings 36 6 5 1 5 5 0 0 1 231