REMARK Name = BDB029131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.450 0.388 -2.760 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.675 -0.001 -3.231 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.554 -0.029 -2.173 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.907 -0.485 -2.421 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.133 -0.831 -3.761 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.140 -0.732 -4.725 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.461 -1.280 -4.126 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.758 -0.570 -1.541 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.853 0.406 -1.017 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.921 -0.333 -4.519 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.556 0.680 -1.420 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.305 0.559 0.351 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.637 -0.069 1.402 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -1.560 -0.837 1.171 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.092 0.086 2.707 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -2.452 -0.515 3.720 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -4.215 0.862 2.995 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -4.902 1.502 1.959 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.435 1.344 0.638 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.110 2.358 2.159 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.608 3.001 1.242 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.654 2.406 3.404 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.205 1.939 4.191 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.446 3.014 3.570 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -4.606 0.971 4.310 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -3.965 0.443 4.835 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.233 0.446 -3.557 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.225 -2.016 -3.352 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.027 -2.870 -3.835 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.126 -0.907 -4.157 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.294 -1.041 -5.378 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 1.738 -1.415 0.000 0.00 0.00 +0.123 A ATOM 33 N LIG 1 1.233 -2.458 0.689 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 0.409 -3.332 0.060 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.037 -3.224 -1.263 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.011 -4.401 -1.962 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.523 -2.130 -1.981 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.394 -1.243 -1.343 0.00 0.00 +0.068 A BRANCH 32 45 ATOM 39 C LIG 1 6.348 1.093 1.883 0.00 0.00 +0.106 C ATOM 40 N LIG 1 4.908 0.845 1.952 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 4.520 -0.561 2.276 0.00 0.00 +0.032 C ATOM 42 C LIG 1 4.759 -0.782 3.790 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.350 -1.606 1.498 0.00 0.00 +0.029 C ATOM 44 C LIG 1 3.005 -0.861 2.029 0.00 0.00 +0.128 C ATOM 45 N LIG 1 2.598 -0.550 0.655 0.00 0.00 -0.312 N ATOM 46 C LIG 1 3.266 0.564 -0.016 0.00 0.00 +0.128 C ATOM 47 C LIG 1 4.062 1.528 0.934 0.00 0.00 +0.032 C ATOM 48 C LIG 1 3.076 2.420 1.728 0.00 0.00 +0.029 C ATOM 49 C LIG 1 4.837 2.495 -0.008 0.00 0.00 +0.029 C ENDBRANCH 32 45 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7