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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 15 12 44 2 1 11 4 10 13 45 1 1 14 7 25 24 50 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 69 70 71 72 73 74 75 76 77 78 79 80 81 6.8578 4.8377 5.1534 -1.0172 -4.1 -2.8208 -1.9203 2.5135 -2.0627 0.3506 0.3437 -0.4754 1.074 -2.2933 1.7802 -2.6045 -2.9446 -2.829 -1.187 -3.4192 -2.3757 -2.6611 -1.8977 -2.9148 -3.2475 2.9472 3.2165 -1.8181 -4.7842 -2.3251 -3.3071 -1.3712 4.2644 -5.403 -1.7998 -4.6663 -1.3305 4.3165 5.4328 5.5368 6.6531 6.7052 5.5927 -0.0806 0.7881 -0.1348 -0.2861 0.7468 0.7813 -1.3935 1.7578 2.352 2.3163 -0.7351 -0.6853 -3.9727 -2.3843 -4.2304 -2.8248 -3.4163 2.9984 2.2344 2.9105 4.2985 3.0165 -2.1994 -2.3446 -0.7411 -5.3786 -2.6867 -2.7508 -1.0008 -6.4605 -1.7582 -5.1486 -0.9259 -3.2128 3.4065 5.407 7.5627 7.6657 -1.8795 -2.594 -0.8156 1.4393 0.9239 4.8156 1.2675 2.3793 -1.8262 1.9465 1.5385 0.9643 2.5585 2.5203 2.0115 -0.8066 0.5039 -1.3224 0.5911 -0.5492 -2.6764 0.3646 -2.9614 3.4876 2.2395 1.2353 3.5923 -1.7704 -0.7284 -3.6884 1.1025 -4.2095 0.6816 0.0063 -4.9414 0.9236 -5.1959 -0.1045 0.9546 -0.6174 0.4415 -0.3443 -1.4584 2.9498 0.5387 0.9866 -0.044 2.5187 3.561 2.9741 2.1927 2.8422 1.074 1.0499 -0.372 3.2866 3.4629 1.8798 1.4916 3.153 1.4962 0.4024 4.4464 3.4994 3.841 -2.6888 -0.9283 -1.6902 -1.4341 -3.5054 1.8237 -4.4159 -0.1339 -5.7235 1.5001 -6.176 5.4028 -0.3409 1.5657 0.6543 -0.7341 -1.5759 -1.2064 -2.4071 0.8585 -1.3144 -2.1554 -2.0055 1.2045 -1.6365 -1.0815 0.4181 -1.9552 1.2953 -2.6578 -1.6373 -0.8866 -1.4092 0.3826 1.9927 1.463 0.3998 2.2238 -0.8786 -1.6526 -3.8115 2.0113 1.6314 -3.0661 1.7369 1.3811 3.2294 -1.2292 1.5366 2.7466 1.0463 3.4894 -0.2402 0.3855 2.2481 -0.0544 1.8084 0.6571 -1.285 -1.1714 0.4829 -2.9976 -1.5871 2.341 0.9534 -3.092 -2.7186 -1.2189 -1.4805 2.8785 1.8402 -1.4622 -0.6952 -3.4957 -4.4919 -4.3929 3.078 1.974 1.016 1.4943 2.6801 -3.5219 -3.517 -3.2296 1.1606 2.3891 3.8238 -2.2277 2.9501 1.7997 4.2735 -0.4796 -1.4868 -0.1581 3.1464 2.3625 0.3317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396670700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.5318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18263930930145910854 10305334 12 17559693762540403011 10928967 22 18187078490600464290 11387372 6 18129678421674223450 11578080 2 17904775380223810185 12128747 34 17632309964203738802 12156800 1 16157681098759645977 12608794 3 18410581703709004429 13135754 10 17530685373145569641 1361 87 18200879479391002702 14020679 6 17630348371024486722 14114206 34 15792827049377907349 15274700 34 17202214100121100111 15361156 5 18268130119797258964 17974551 9 17632302327656707226 20764821 26 17979048528266858794 21857420 4 10192067061499030375 22907989 373 13263492934884958955 3383291 50 18188475935487694751 3886686 26 18271823348794704483 5080951 261 18268408283370008834 508706 21 18336249228756234750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 13.27 5.57 3.89 27.25 4.35 0.3 2.4 -4.83 -4.37 2.5 -3.88 -2.38 3.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1797.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 2 83 49 28 77 53 39 85 84 60 14 65 52 21 68 59 67 47 37 64 17 69 38 44 30 5 78 9 56 13 50 15 46 4 27 26 71 24 36 72 43 35 23 58 6 79 51 66 32 82 41 11 48 25 22 3 81 54 29 42 55 34 76 70 75 73 19 62 61 20 31 80 10 45 33 18 40 16 63 7 57 12 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1