REMARK Name = BDB030676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.291 0.568 0.532 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.599 -0.618 -0.178 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.578 -1.559 -0.380 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.714 -1.345 0.092 0.00 0.00 +0.151 A ATOM 5 F LIG 1 1.620 -2.301 -0.151 0.00 0.00 -0.203 F ATOM 6 C LIG 1 1.030 -0.183 0.786 0.00 0.00 +0.104 A ATOM 7 C LIG 1 0.018 0.771 1.004 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.843 -0.945 -0.728 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.897 -1.364 0.211 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.028 -2.126 -0.543 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.615 -3.587 -0.770 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.503 -1.386 -1.737 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.621 -2.012 -2.427 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.442 -0.870 -2.634 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -3.817 -1.888 -3.600 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.323 -0.121 -1.850 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 2.338 0.059 1.278 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.634 1.184 1.970 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 3.914 1.155 2.309 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.466 -0.003 1.828 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.477 -0.711 1.172 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.876 -0.335 2.024 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.285 -1.532 1.462 0.00 0.00 -0.310 N ATOM 24 H LIG 1 5.616 -2.104 0.970 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.645 0.396 2.639 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.660 -1.989 1.514 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 8.416 -1.824 0.181 0.00 0.00 +0.006 C ATOM 28 C LIG 1 8.553 -0.354 -0.265 0.00 0.00 +0.005 C ATOM 29 C LIG 1 7.580 0.015 -1.379 0.00 0.00 +0.000 C ATOM 30 C LIG 1 7.774 -0.856 -2.621 0.00 0.00 +0.000 C ATOM 31 C LIG 1 8.272 -2.267 -2.306 0.00 0.00 +0.000 C ATOM 32 C LIG 1 7.828 -2.725 -0.922 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 34 ATOM 33 C LIG 1 -2.237 2.756 1.329 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -2.325 1.505 0.760 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -3.236 1.204 0.445 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -1.229 3.342 1.701 0.00 0.00 -0.270 OA BRANCH 33 41 ATOM 37 C LIG 1 -7.088 3.286 2.773 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -5.840 3.759 2.083 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.648 3.012 2.088 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -4.585 1.517 2.963 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -3.520 3.493 1.404 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -3.557 4.736 0.752 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -4.710 5.514 0.784 0.00 0.00 +0.061 A ATOM 44 C LIG 1 -5.850 4.990 1.412 0.00 0.00 +0.148 A ATOM 45 F LIG 1 -6.982 5.713 1.383 0.00 0.00 -0.203 F BRANCH 43 46 ATOM 46 N LIG 1 -4.787 6.685 0.014 0.00 0.00 -0.356 N ATOM 47 H LIG 1 -3.907 7.182 -0.088 0.00 0.00 +0.142 HD ATOM 48 H LIG 1 -5.550 7.296 0.300 0.00 0.00 +0.142 HD ENDBRANCH 43 46 ENDBRANCH 33 41 ENDBRANCH 1 34 TORSDOF 8