REMARK Name = BDB041835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.240 -0.936 0.160 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.505 -0.134 -0.199 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.807 -0.874 0.220 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.756 -0.237 0.694 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.903 -2.244 -0.066 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.702 -2.954 -0.186 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.470 -4.328 -0.285 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.223 -4.555 -0.788 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.579 -3.405 -0.584 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.448 -2.374 -0.179 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.433 0.058 -0.350 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.206 -0.294 0.242 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.955 -0.506 -0.527 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.865 -0.351 -1.918 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.346 -0.015 -2.520 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.489 0.179 -1.743 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.638 0.243 0.546 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.904 0.111 -0.403 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.777 0.838 -0.116 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.667 1.765 -0.503 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.094 -1.056 -0.091 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.871 0.617 -2.523 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.900 0.872 -1.202 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.779 1.861 -0.462 0.00 0.00 +0.088 C ATOM 25 C LIG 1 7.263 3.025 -1.349 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.961 1.315 0.252 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 8.718 0.348 -0.552 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 7.578 0.683 1.536 0.00 0.00 +0.108 C ATOM 29 C LIG 1 8.797 0.538 2.467 0.00 0.00 +0.181 C ATOM 30 O LIG 1 8.088 1.214 3.543 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 7.141 1.735 2.573 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.206 -5.435 0.227 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.088 -5.280 1.306 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.769 -6.388 1.815 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.557 -7.654 1.269 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.654 -7.819 0.222 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.970 -6.715 -0.293 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.544 1.190 0.446 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.289 1.306 1.129 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.139 2.322 -0.225 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.618 2.300 -1.334 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.405 3.625 0.448 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.464 4.782 -0.342 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -3.708 6.036 0.238 0.00 0.00 +0.018 A ATOM 45 C LIG 1 -3.877 6.120 1.627 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -3.806 4.974 2.420 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.566 3.729 1.835 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -3.729 7.279 -0.614 0.00 0.00 +0.372 C ATOM 49 F LIG 1 -4.487 8.281 -0.082 0.00 0.00 -0.204 F ATOM 50 F LIG 1 -4.226 7.062 -1.865 0.00 0.00 -0.204 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -6.244 -2.779 -0.304 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.898 -2.168 -1.541 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12