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1 1 1 1 1 1 1 1 2 1 1 1 1 13 8 14 16 34 1 1 14 1 13 18 35 1 1 15 9 16 17 36 1 1 17 2 18 15 39 2 1 18 3 17 14 40 2 1 19 10 22 21 43 2 1 20 1 21 4 44 2 1 21 5 20 19 45 2 1 22 6 24 19 26 2 1 25 2 7 27 56 1 1 27 11 25 30 60 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 -1.7783 2.9705 0.5204 -3.0059 -3.4759 -5.8197 4.4058 -1.5285 3.3233 -6.1813 5.7909 6.1313 -0.4554 -0.5854 2.039 0.8913 1.95 0.5887 -4.9256 -2.6483 -3.8906 -5.206 -1.8862 -3.8703 3.855 -6.1127 4.9341 -2.958 -6.0017 5.7864 5.3996 6.0465 5.6967 -0.6179 -0.5882 2.0871 0.9812 0.9712 2.0574 0.5067 -1.2677 -2.3794 -4.5769 -2.1168 -4.312 3.4355 3.3813 4.1317 -2.2468 -0.9892 -4.0277 -3.3599 -6.8651 -6.6116 0.5787 3.2473 -7.1249 -5.7128 -6.2237 4.4608 -3.2388 -3.8579 -2.6065 -3.0709 -5.9864 -5.3711 -5.6236 -6.9976 6.7372 5.261 6.8048 5.2205 6.4568 6.4943 4.8012 5.4144 6.9947 6.3185 -0.1129 -0.5461 -1.6735 0.5319 -2.3381 0.7054 -0.1178 2.735 2.2614 -1.9836 -1.1679 1.7154 1.9134 0.463 1.676 2.5245 0.2248 -0.3937 -1.5488 -0.5641 -1.1723 -0.3808 3.957 0.1524 -1.125 -0.7759 -1.984 4.7176 -3.123 -2.6543 -0.5637 -1.732 0.3798 1.9578 0.4368 1.7259 3.5425 2.606 0.1989 -0.5859 2.9792 2.1626 -2.422 -1.3244 -0.4692 3.2338 2.2625 1.7321 3.6424 4.5718 1.0534 -0.5863 -2.2679 -1.1917 -1.5364 -1.7944 -1.0152 -1.6358 0.0566 -2.7462 5.6196 4.1074 5.0234 -2.9522 1.4223 -3.8859 -2.7535 -3.5422 -3.0112 -3.538 -2.0359 -0.7273 -1.7681 0.0117 0.541 2.1657 1.6594 2.3437 0.9996 1.2562 0.3143 -0.875 1.3309 -0.7079 -0.5608 0.3015 0.6094 0.2323 1.8475 -2.0671 0.934 0.4619 1.0911 0.5535 0.6172 0.9507 -0.4467 -0.0383 0.6195 -1.4114 1.0656 -1.9477 0.2998 -2.5804 0.9784 0.3159 1.1678 -0.1059 -1.4132 -1.2583 -2.5345 2.0185 -0.6378 2.185 0.9503 -0.5395 -0.4774 2.0272 -0.6645 0.2166 -1.0145 -0.627 1.3483 0.926 -0.4178 0.9629 2.05 1.1764 -2.5509 -2.5776 -0.4815 0.73 -0.6466 -0.3273 -2.2384 -3.1272 -3.2851 1.6084 0.8683 0.1847 -0.6751 0.6948 -1.3434 0.7052 2.1229 1.339 0.3079 -0.4888 -1.9743 2.5681 2.3324 -3.1879 -3.1435 -1.483 -1.5103 -2.8598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312891600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.7504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 13110697067868127575 10622 236 18046622309882029138 10692045 39 7997706276710267004 11991303 11 18121503445253107197 12120059 20 17701250580490330982 12422481 6 16774083959761519277 12788726 201 18411987944610376506 13540713 4 17844785054443725392 13690498 29 18273220772317914084 13782708 43 17418088806386160238 14347332 77 18273211963260725492 14556957 393 18337401473459877412 14866123 147 18197212556261558073 15183329 4 17676486112298711046 1813 80 17775565342887247724 18222031 100 17918274251443819474 19246450 95 10518048508265738646 21703447 108 18343010125876995808 23522609 53 18124350209363410624 23536364 44 18265316353551308541 23559900 14 18261100911494799081 25147074 1 17972310707825667842 2748736 6 11241963789506736151 2838139 119 14996278128479655942 3004659 81 18113896036248898866 3117164 225 10087649161271653276 329604 57 18408887321872840990 3610482 184 18191327999609435108 497634 4 18041283175251870421 513202 73 18131634457033360453 6669772 16 18053103110578160068 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.13 17.69 4.07 1.96 4.95 4.53 -1.23 -13.18 -7.87 -3.38 1.55 0.6 -0.33 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 39 93 50 98 65 31 64 47 61 71 25 92 15 88 60 76 63 33 17 95 23 43 12 72 102 57 55 8 52 18 90 45 97 70 53 9 96 77 99 35 32 83 87 41 27 58 73 40 56 86 85 69 44 68 46 29 2 81 14 59 20 16 66 30 101 26 62 28 91 89 80 13 79 49 22 34 54 74 36 11 42 84 67 75 48 4 7 37 51 5 103 38 6 82 21 10 19 78 100 94 24 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 -0.91 11 -0.99 12 -0.85 13 0.5 14 0.28 15 0.5 17 0.28 18 0.28 19 0.5 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.5 24 0.28 25 0.56 27 0.27 29 0.5 3 -0.68 30 0.14 31 -0.06 32 -0.29 33 0.64 4 -0.56 41 0.45 42 0.45 46 0.45 47 0.45 48 0.45 5 -0.68 53 0.45 54 0.45 55 0.4 6 -0.68 64 0.4 65 0.4 7 -0.36 71 0.15 72 0.36 73 0.36 76 0.45 77 0.45 78 0.45 8 -0.91 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 4 19 20 21 22 24 rings 6 7 25 27 30 31 32 rings 33 11 11 0 0 0 0 0 1 1