REMARK Name = BDB029199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.808 -0.582 -2.141 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.314 -1.713 -1.563 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.449 -1.366 -0.860 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.156 -2.412 -0.150 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.560 -3.671 -0.293 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.406 -3.861 -1.041 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.184 -4.789 0.381 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.176 -2.214 0.503 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.639 0.036 -1.008 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.749 -2.938 -1.680 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.602 0.489 -1.809 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.669 0.919 -0.487 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.322 2.134 0.127 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.303 3.006 0.636 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.648 2.640 0.520 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -7.986 1.433 -0.093 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -9.282 1.103 -0.201 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -7.017 0.575 -0.596 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -5.826 4.271 1.266 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.635 4.556 1.315 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.759 5.114 1.792 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.454 5.978 2.215 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.749 4.896 1.744 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.666 3.433 0.991 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -9.501 2.958 0.804 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.640 -0.533 -3.001 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.048 -1.573 -1.480 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.730 -2.336 -1.524 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.348 -0.436 -2.214 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.356 0.568 -2.300 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 3.150 -1.093 0.432 0.00 0.00 +0.126 A ATOM 32 N LIG 1 3.281 -2.304 1.011 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 2.341 -3.241 0.766 0.00 0.00 +0.235 A ATOM 34 F LIG 1 2.521 -4.433 1.361 0.00 0.00 -0.182 F ATOM 35 C LIG 1 1.235 -3.049 -0.044 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.111 -4.335 -0.293 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.079 -1.801 -0.646 0.00 0.00 +0.060 A ATOM 38 C LIG 1 2.047 -0.824 -0.386 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 3.878 2.228 0.003 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.484 0.862 -0.336 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.108 -0.118 0.712 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.191 -0.548 1.616 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.162 0.611 1.935 0.00 0.00 +0.104 C ATOM 44 N LIG 1 6.736 1.304 0.761 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 6.034 0.950 -0.488 0.00 0.00 +0.107 C BRANCH 44 46 ATOM 46 C LIG 1 8.213 1.201 0.760 0.00 0.00 +0.108 C ATOM 47 C LIG 1 8.762 -0.119 0.200 0.00 0.00 +0.181 C ATOM 48 O LIG 1 9.056 0.507 -1.080 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 8.866 1.821 -0.483 0.00 0.00 +0.181 C ENDBRANCH 44 46 ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8