REMARK Name = BDB030654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.651 -0.443 -0.550 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.939 0.939 -0.443 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.923 1.860 -0.711 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.347 1.424 -1.085 0.00 0.00 +0.151 A ATOM 5 F LIG 1 1.265 2.371 -1.324 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.639 0.064 -1.199 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -0.375 -0.874 -0.926 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -3.245 1.331 -0.062 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.310 1.979 1.275 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -3.724 3.465 1.185 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -5.030 3.676 0.523 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -5.160 5.057 0.068 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -5.254 2.707 -0.572 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -3.969 2.057 -1.132 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 15 ATOM 15 N LIG 1 1.927 -0.392 -1.577 0.00 0.00 -0.216 N ATOM 16 N LIG 1 2.206 -1.714 -1.677 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 3.475 -1.859 -2.026 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 4.035 -0.615 -2.154 0.00 0.00 +0.167 A ATOM 19 C LIG 1 3.061 0.327 -1.887 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 5.444 -0.425 -2.494 0.00 0.00 +0.266 C ATOM 21 N LIG 1 5.898 0.885 -2.430 0.00 0.00 -0.310 N ATOM 22 H LIG 1 5.293 1.561 -1.989 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 6.181 -1.361 -2.791 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 7.314 1.177 -2.395 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 7.813 1.557 -0.996 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 7.583 0.484 0.082 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 6.184 0.416 0.531 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 5.894 -0.898 1.149 0.00 0.00 +0.112 C ATOM 29 C LIG 1 4.570 -0.867 1.925 0.00 0.00 +0.175 C ATOM 30 O LIG 1 4.576 0.060 3.022 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 5.574 1.078 2.894 0.00 0.00 +0.175 C ATOM 32 C LIG 1 5.798 1.517 1.438 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 6 15 BRANCH 1 34 ATOM 33 C LIG 1 -2.753 -2.680 -0.251 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -2.725 -1.306 -0.247 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -3.558 -0.791 0.034 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -1.841 -3.431 -0.574 0.00 0.00 -0.270 OA BRANCH 33 41 ATOM 37 C LIG 1 -6.906 -3.232 2.669 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.060 -3.558 1.470 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -4.827 -2.925 1.223 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -4.246 -1.750 2.361 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -4.065 -3.287 0.098 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -4.521 -4.297 -0.767 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -5.758 -4.904 -0.565 0.00 0.00 +0.061 A ATOM 44 C LIG 1 -6.492 -4.548 0.576 0.00 0.00 +0.148 A ATOM 45 F LIG 1 -7.658 -5.177 0.804 0.00 0.00 -0.203 F BRANCH 43 46 ATOM 46 N LIG 1 -6.149 -5.989 -1.361 0.00 0.00 -0.356 N ATOM 47 H LIG 1 -7.143 -6.199 -1.301 0.00 0.00 +0.142 HD ATOM 48 H LIG 1 -5.795 -5.980 -2.312 0.00 0.00 +0.142 HD ENDBRANCH 43 46 ENDBRANCH 33 41 ENDBRANCH 1 34 TORSDOF 10