REMARK Name = BDB023765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.064 -1.156 -1.453 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.544 -1.526 -0.225 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.563 -0.654 0.112 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.236 -0.829 1.386 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.717 -1.901 2.091 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.207 -2.352 3.364 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.088 -3.240 3.881 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.447 -3.810 2.619 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.688 -2.718 1.619 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.147 -0.113 1.784 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.708 0.275 -0.951 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.059 -2.573 0.493 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.763 -0.061 -1.905 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.643 1.371 -1.113 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -4.197 2.684 -1.276 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -2.881 2.951 -1.284 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -5.112 3.726 -1.420 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -4.544 5.348 -1.619 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -6.491 3.468 -1.409 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -6.958 2.154 -1.252 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -6.021 1.115 -1.102 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.400 1.763 -1.242 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.747 0.588 -1.225 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.332 2.757 -1.262 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -9.059 3.731 -1.348 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -10.309 2.506 -1.300 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.374 4.514 -1.560 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -6.846 5.333 -1.651 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.002 -1.835 -2.173 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.702 -1.362 -0.492 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.003 -1.776 0.129 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.371 -1.286 -1.836 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.105 -0.870 -2.730 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 4.097 0.121 0.124 0.00 0.00 +0.126 A ATOM 35 N LIG 1 4.220 -0.046 1.451 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 3.198 -0.628 2.114 0.00 0.00 +0.235 A ATOM 37 F LIG 1 3.356 -0.771 3.441 0.00 0.00 -0.182 F ATOM 38 C LIG 1 2.028 -1.072 1.519 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.790 -1.793 2.481 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.891 -0.909 0.140 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.940 -0.297 -0.549 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 5.626 2.502 1.124 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.166 1.504 0.101 0.00 0.00 +0.086 C ATOM 44 N LIG 1 5.129 0.720 -0.618 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.700 -0.244 -1.602 0.00 0.00 +0.122 C ATOM 46 C LIG 1 7.249 -0.231 -1.639 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.846 -0.385 -0.301 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 9.302 -0.335 -0.352 0.00 0.00 +0.105 C ATOM 49 C LIG 1 7.291 0.595 0.667 0.00 0.00 +0.106 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7