REMARK Name = BDB041780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.920 -1.986 1.539 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.629 -1.719 0.192 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.774 -0.729 -0.250 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.064 -0.569 -1.631 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.035 -1.421 -2.001 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.911 0.046 0.674 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.571 0.131 2.061 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.110 -2.309 -0.976 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.368 -1.122 2.508 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.648 -1.248 3.708 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.450 -0.642 0.673 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.564 0.074 0.188 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.843 -0.491 0.159 0.00 0.00 +0.034 A ATOM 14 C LIG 1 3.021 -1.785 0.654 0.00 0.00 +0.023 A ATOM 15 C LIG 1 1.938 -2.507 1.151 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.662 -1.942 1.161 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.983 0.174 -0.334 0.00 0.00 -0.282 N ATOM 18 H LIG 1 4.859 -0.328 -0.261 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 4.028 1.388 -0.982 0.00 0.00 +0.241 C ATOM 20 O LIG 1 3.088 2.087 -1.335 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 5.406 1.810 -1.347 0.00 0.00 +0.064 C ATOM 22 C LIG 1 6.454 1.698 -0.513 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 7.843 2.148 -0.860 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 8.789 1.022 -0.845 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 10.001 1.378 -1.591 0.00 0.00 +0.104 C ATOM 26 C LIG 1 9.159 0.638 0.522 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -3.513 -3.641 -1.253 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -4.366 -3.894 -2.336 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -4.746 -5.203 -2.635 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.257 -6.263 -1.872 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.375 -6.019 -0.821 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.993 -4.711 -0.517 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.518 1.257 2.162 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -3.503 1.062 2.040 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.076 2.554 2.279 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -0.889 2.857 2.254 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.120 3.607 2.396 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.822 4.893 1.926 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -3.771 5.925 2.013 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -5.016 5.652 2.600 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -5.310 4.375 3.083 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.364 3.354 2.986 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -3.438 7.313 1.524 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -4.539 8.027 1.157 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.618 7.315 0.437 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.809 8.060 2.472 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -3.476 -4.036 2.873 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -3.980 -2.887 2.006 0.00 0.00 +0.112 C ENDBRANCH 1 48 BRANCH 4 49 ATOM 49 C LIG 1 -1.538 0.462 -2.600 0.00 0.00 +0.141 C BRANCH 49 50 ATOM 50 N LIG 1 -0.681 -0.066 -3.678 0.00 0.00 -0.303 NA ATOM 51 C LIG 1 0.588 -0.593 -3.193 0.00 0.00 +0.105 C ATOM 52 C LIG 1 -1.358 -1.017 -4.552 0.00 0.00 +0.105 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 12