REMARK Name = BDB029097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.636 -1.810 -0.082 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.928 -1.364 -1.342 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.993 -0.496 -1.252 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.478 0.122 -2.467 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.785 -0.303 -3.608 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.720 -1.190 -3.537 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.196 0.246 -4.883 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.390 0.943 -2.489 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.368 -0.409 0.115 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.249 -1.736 -2.454 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.502 -1.232 0.816 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.437 0.335 0.753 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.761 0.173 0.324 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.814 0.882 0.928 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.519 1.768 1.975 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.193 1.927 2.401 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.821 3.013 3.693 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.156 1.216 1.801 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -9.188 0.620 0.404 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.408 -0.265 -0.415 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -10.208 1.393 0.872 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -11.149 1.184 0.574 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.052 2.064 1.617 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.517 2.482 2.598 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.091 3.029 3.287 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.601 -2.773 0.244 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.294 -1.658 -0.794 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.290 -1.761 -1.628 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.242 -2.119 0.397 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.303 -2.073 1.498 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.649 -0.076 -0.214 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.999 0.253 -1.475 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.145 -0.049 -2.478 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.925 -0.676 -2.296 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.942 -1.014 -3.671 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.544 -1.017 -0.997 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.420 -0.698 0.044 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 7.318 -0.237 1.845 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 6.726 1.104 1.626 0.00 0.00 +0.106 C ATOM 40 C LIG 1 5.619 1.176 0.529 0.00 0.00 +0.086 C ATOM 41 C LIG 1 5.092 2.613 0.449 0.00 0.00 +0.029 C ATOM 42 N LIG 1 4.500 0.250 0.851 0.00 0.00 -0.310 N ATOM 43 C LIG 1 4.874 -0.893 1.717 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.346 -1.298 1.488 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 9.740 0.309 1.766 0.00 0.00 +0.020 C ATOM 46 C LIG 1 8.579 -0.440 1.122 0.00 0.00 +0.081 C ENDBRANCH 38 46 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8