REMARK Name = BDB029184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.174 1.616 0.599 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.427 0.844 1.698 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.707 0.344 1.585 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.210 -0.491 2.655 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.279 -0.682 3.684 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.013 -0.113 3.649 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.678 -1.504 4.806 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.337 -0.978 2.660 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.253 0.822 0.362 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.462 0.637 2.698 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.275 1.612 -0.222 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.547 0.592 -0.257 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.309 1.670 -0.730 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.560 1.454 -1.328 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.036 0.148 -1.488 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.277 -0.918 -1.007 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -5.720 -2.176 -1.148 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.045 -0.706 -0.395 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.325 2.647 -1.765 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.774 3.686 -2.097 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.691 2.542 -1.751 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.177 3.424 -1.878 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.131 1.893 -1.104 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.214 -0.144 -2.124 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.487 0.631 -2.651 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.055 2.350 0.360 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.693 0.570 0.621 0.00 0.00 -0.283 N ATOM 28 H LIG 1 2.229 0.473 1.529 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 2.125 1.475 -0.263 0.00 0.00 +0.237 C ATOM 30 O LIG 1 2.431 1.612 -1.445 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 5.524 -1.259 -1.034 0.00 0.00 +0.126 A ATOM 32 N LIG 1 5.843 -2.158 -0.082 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 5.134 -2.152 1.067 0.00 0.00 +0.235 A ATOM 34 F LIG 1 5.484 -3.066 1.987 0.00 0.00 -0.182 F ATOM 35 C LIG 1 4.093 -1.280 1.341 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 3.267 -1.372 2.853 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 3.753 -0.341 0.366 0.00 0.00 +0.060 A ATOM 38 C LIG 1 4.495 -0.333 -0.820 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 39 C LIG 1 5.463 -1.216 -3.449 0.00 0.00 +0.130 C ATOM 40 N LIG 1 6.270 -1.229 -2.228 0.00 0.00 -0.321 N ATOM 41 C LIG 1 7.384 -2.178 -2.249 0.00 0.00 +0.130 C ENDBRANCH 31 40 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7