REMARK Name = BDB023821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.253 -5.639 1.638 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -3.489 -4.335 1.498 0.00 0.00 +0.013 C ATOM 3 C LIG 1 -4.401 -3.115 1.393 0.00 0.00 +0.130 C ATOM 4 N LIG 1 -3.617 -2.170 0.644 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -2.583 -2.797 -0.050 0.00 0.00 +0.115 A ATOM 6 N LIG 1 -1.725 -2.207 -0.826 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -1.967 -0.874 -0.928 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.228 -0.027 -1.708 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.726 1.248 -1.595 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -2.809 1.222 -0.730 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -2.958 -0.130 -0.311 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -3.898 -0.817 0.556 0.00 0.00 +0.264 A ATOM 13 O LIG 1 -4.829 -0.270 1.137 0.00 0.00 -0.267 OA ATOM 14 C LIG 1 -2.639 -4.270 0.223 0.00 0.00 +0.079 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -3.570 2.413 -0.389 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -4.007 3.287 -1.395 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -4.744 4.446 -1.087 0.00 0.00 +0.080 A ATOM 18 C LIG 1 -5.042 4.721 0.254 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -4.602 3.847 1.258 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -4.956 4.182 2.916 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -3.870 2.703 0.943 0.00 0.00 +0.032 A BRANCH 17 22 ATOM 22 C LIG 1 -5.157 5.303 -2.239 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -4.848 5.022 -3.392 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -5.892 6.419 -1.976 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -6.142 6.669 -1.024 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.171 7.014 -2.742 0.00 0.00 +0.145 HD ENDBRANCH 17 22 BRANCH 18 27 ATOM 27 O LIG 1 -5.760 5.841 0.604 0.00 0.00 -0.505 OA ATOM 28 H LIG 1 -5.857 5.826 1.577 0.00 0.00 +0.292 HD ENDBRANCH 18 27 ENDBRANCH 10 15 BRANCH 8 29 ATOM 29 C LIG 1 -0.107 -0.423 -2.543 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 1.213 -0.376 -1.798 0.00 0.00 +0.237 C ATOM 31 N LIG 1 1.267 -1.192 -0.679 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.430 -1.745 -0.476 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 2.139 0.310 -2.225 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 2.339 -1.343 0.241 0.00 0.00 +0.060 A ATOM 35 C LIG 1 2.194 -2.226 1.310 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.749 -3.135 1.557 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 3.254 -2.354 2.192 0.00 0.00 +0.235 A ATOM 38 F LIG 1 3.145 -3.196 3.233 0.00 0.00 -0.182 F ATOM 39 N LIG 1 4.420 -1.683 2.086 0.00 0.00 -0.203 NA ATOM 40 C LIG 1 4.579 -0.826 1.057 0.00 0.00 +0.127 A ATOM 41 C LIG 1 3.542 -0.635 0.137 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.772 -0.109 0.970 0.00 0.00 -0.308 N ATOM 43 C LIG 1 6.346 0.195 -0.364 0.00 0.00 +0.097 C ATOM 44 C LIG 1 6.165 1.684 -0.667 0.00 0.00 +0.030 C ATOM 45 C LIG 1 7.840 -0.204 -0.410 0.00 0.00 +0.182 C ATOM 46 O LIG 1 8.645 0.413 0.601 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 7.990 0.507 1.875 0.00 0.00 +0.179 C ATOM 48 C LIG 1 6.759 -0.399 2.029 0.00 0.00 +0.135 C ENDBRANCH 40 42 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7