REMARK Name = BDB042412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.143 1.220 0.122 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.020 0.371 -0.062 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.746 0.800 0.327 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.576 2.049 0.937 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.688 2.879 1.138 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.961 2.466 0.732 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.989 1.657 0.149 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.353 0.540 -0.545 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.566 -0.303 0.387 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.231 0.315 0.874 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.411 0.732 -0.289 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.141 1.655 -1.187 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.472 1.007 -1.641 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.708 2.485 1.355 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.899 3.702 1.918 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.187 3.836 2.205 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.840 2.692 1.823 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.912 1.823 1.281 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.277 2.510 2.007 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.790 1.336 1.497 0.00 0.00 -0.309 N ATOM 21 H LIG 1 4.239 0.774 0.859 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.988 3.341 2.566 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.217 1.088 1.444 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 6.503 -0.360 1.007 0.00 0.00 +0.103 C BRANCH 24 25 ATOM 25 N LIG 1 5.677 -0.770 -0.156 0.00 0.00 -0.301 NA ATOM 26 C LIG 1 5.800 -2.218 -0.404 0.00 0.00 +0.084 C ATOM 27 C LIG 1 7.062 -2.397 -1.234 0.00 0.00 +0.017 C ATOM 28 C LIG 1 7.277 -1.055 -1.919 0.00 0.00 +0.017 C ATOM 29 C LIG 1 6.149 -0.166 -1.415 0.00 0.00 +0.084 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -2.239 -0.863 -0.730 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -3.254 -0.985 -0.804 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.627 -2.119 -0.477 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -2.032 -3.193 -1.278 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -1.467 -4.407 -0.908 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -1.901 -5.872 -1.710 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -0.533 -4.583 0.042 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -0.182 -3.470 0.685 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.677 -2.244 0.473 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -3.090 -3.064 -2.212 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -3.095 -2.142 -2.647 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -3.096 -3.815 -2.900 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 30 TORSDOF 9