REMARK Name = BDB041699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.128 0.197 0.762 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.737 -0.686 -0.349 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.194 0.106 -1.601 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.204 -0.463 -2.700 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.753 1.386 -1.434 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.636 1.979 -0.172 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.231 3.130 0.340 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.536 3.577 1.424 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.775 2.541 1.792 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.980 2.604 3.043 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.819 1.507 0.832 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.664 0.068 1.322 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.278 -0.113 1.454 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.357 0.477 0.562 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.859 1.256 -0.489 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.229 1.463 -0.623 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.121 0.881 0.279 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.915 -0.801 2.019 0.00 0.00 +0.247 C ATOM 19 N LIG 1 3.572 -0.513 2.267 0.00 0.00 -0.271 N ATOM 20 C LIG 1 3.117 -0.625 3.650 0.00 0.00 +0.138 C ATOM 21 O LIG 1 5.787 -0.757 2.889 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.571 -2.213 0.034 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.311 -1.272 0.648 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 6.623 -0.700 0.158 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.982 -1.015 -1.238 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.430 -0.798 -1.454 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.761 -0.599 -2.940 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.161 0.586 -3.483 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.939 0.948 -2.827 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.191 -0.254 -2.231 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -4.473 3.748 0.019 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.703 5.072 0.420 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.925 5.687 0.141 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.927 4.980 -0.521 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.716 3.653 -0.893 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.496 3.032 -0.618 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.896 -1.490 0.080 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.623 -1.622 -0.615 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.737 -2.500 1.007 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.696 -2.687 1.624 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.903 -3.404 1.210 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -3.663 -4.706 1.668 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.727 -5.598 1.884 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -6.037 -5.162 1.631 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -6.280 -3.861 1.188 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.217 -2.980 0.982 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -4.454 -7.008 2.346 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -5.536 -7.604 2.920 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.456 -7.082 3.270 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.079 -7.822 1.321 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -3.081 2.128 -2.658 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -1.838 2.699 -3.331 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 10