REMARK Name = BDB049841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.107 1.217 0.005 0.00 0.00 -0.304 N ATOM 2 H LIG 1 1.184 1.089 1.005 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.092 0.626 -0.778 0.00 0.00 +0.280 C ATOM 4 O LIG 1 1.876 0.316 -1.946 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.357 0.399 -0.095 0.00 0.00 +0.195 A ATOM 6 N LIG 1 3.839 1.123 0.970 0.00 0.00 -0.334 N ATOM 7 H LIG 1 3.384 1.923 1.384 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 5.060 0.617 1.334 0.00 0.00 +0.067 A ATOM 9 C LIG 1 5.290 -0.420 0.434 0.00 0.00 +0.102 A ATOM 10 C LIG 1 6.487 -1.157 0.530 0.00 0.00 +0.064 A ATOM 11 C LIG 1 7.404 -0.811 1.541 0.00 0.00 +0.015 A ATOM 12 C LIG 1 7.141 0.237 2.427 0.00 0.00 +0.003 A ATOM 13 C LIG 1 5.958 0.978 2.340 0.00 0.00 +0.028 A ATOM 14 N LIG 1 4.228 -0.531 -0.444 0.00 0.00 -0.223 NA BRANCH 10 15 ATOM 15 C LIG 1 6.807 -2.271 -0.392 0.00 0.00 +0.244 C ATOM 16 O LIG 1 7.847 -2.910 -0.285 0.00 0.00 -0.270 OA ATOM 17 N LIG 1 5.899 -2.560 -1.369 0.00 0.00 -0.325 N ATOM 18 H LIG 1 6.098 -3.303 -2.023 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 5.042 -2.021 -1.476 0.00 0.00 +0.145 HD ENDBRANCH 10 15 ENDBRANCH 3 5 BRANCH 1 23 ATOM 20 C LIG 1 -3.473 -0.367 -0.604 0.00 0.00 +0.403 C ATOM 21 N LIG 1 -2.418 0.486 -0.406 0.00 0.00 -0.266 N ATOM 22 C LIG 1 -1.043 0.071 -0.607 0.00 0.00 +0.133 C ATOM 23 C LIG 1 -0.233 1.375 -0.536 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -1.108 2.279 0.335 0.00 0.00 +0.043 C ATOM 25 C LIG 1 -2.518 1.896 -0.085 0.00 0.00 +0.113 C ATOM 26 O LIG 1 -3.337 -1.547 -0.893 0.00 0.00 -0.226 OA BRANCH 20 27 ATOM 27 O LIG 1 -4.661 0.266 -0.435 0.00 0.00 -0.445 OA BRANCH 27 29 ATOM 28 C LIG 1 -6.997 0.610 -0.334 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -5.914 -0.445 -0.603 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -6.077 -0.958 -2.038 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.059 -1.569 0.428 0.00 0.00 +0.055 C ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 1 23 TORSDOF 5