REMARK Name = BDB060820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.647 -3.480 1.699 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.778 -2.595 0.500 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.889 -1.694 0.335 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.845 -0.988 -0.859 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.873 -0.084 -1.157 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -4.864 0.042 -0.246 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.849 -0.676 0.886 0.00 0.00 +0.165 A ATOM 8 S LIG 1 -1.466 -1.434 -1.774 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.892 -1.545 1.234 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.895 -2.519 -0.571 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.961 -0.485 1.836 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -7.164 0.143 1.478 0.00 0.00 +0.136 A ATOM 13 F LIG 1 -7.365 0.602 0.231 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -8.211 0.319 2.389 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -8.111 -0.169 3.689 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -6.907 -0.745 4.087 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -5.859 -0.920 3.173 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 N LIG 1 -9.106 0.115 4.630 0.00 0.00 -0.358 N ATOM 19 H LIG 1 -9.108 -0.505 5.435 0.00 0.00 +0.142 HD ATOM 20 H LIG 1 -10.034 0.235 4.233 0.00 0.00 +0.142 HD ENDBRANCH 15 18 ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -3.911 0.676 -2.343 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -5.296 0.996 -2.775 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -5.714 2.402 -2.322 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -4.879 3.439 -2.872 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -3.536 2.999 -3.135 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -3.064 1.886 -2.185 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 0.379 -3.291 -0.826 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.623 -2.624 -0.444 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 1.855 -2.466 0.996 0.00 0.00 +0.104 C ATOM 30 C LIG 1 2.663 -1.211 1.398 0.00 0.00 +0.123 C ATOM 31 N LIG 1 3.761 -0.901 0.481 0.00 0.00 -0.293 N ATOM 32 C LIG 1 4.822 -0.132 0.975 0.00 0.00 +0.282 C ATOM 33 O LIG 1 4.782 0.299 2.129 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 3.465 -1.072 -0.947 0.00 0.00 +0.123 C ATOM 35 C LIG 1 1.996 -1.452 -1.230 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 5.964 0.149 0.117 0.00 0.00 +0.191 A ATOM 37 O LIG 1 6.704 1.264 0.423 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 7.745 1.348 -0.454 0.00 0.00 +0.148 A ATOM 39 C LIG 1 7.689 0.280 -1.343 0.00 0.00 +0.022 A ATOM 40 C LIG 1 8.677 0.170 -2.337 0.00 0.00 +0.012 A ATOM 41 C LIG 1 9.682 1.142 -2.401 0.00 0.00 +0.002 A ATOM 42 C LIG 1 9.709 2.204 -1.492 0.00 0.00 +0.017 A ATOM 43 C LIG 1 8.733 2.336 -0.488 0.00 0.00 +0.079 A ATOM 44 C LIG 1 6.555 -0.489 -0.960 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 8.795 3.477 0.451 0.00 0.00 +0.245 C ATOM 46 O LIG 1 9.692 4.310 0.377 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 7.823 3.580 1.403 0.00 0.00 -0.325 N ATOM 48 H LIG 1 7.095 2.882 1.522 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 7.866 4.352 2.053 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7