REMARK Name = BDB000302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.983 -0.809 0.037 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.922 0.110 0.133 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.378 -0.284 0.498 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.468 0.632 0.525 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.740 0.196 0.884 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.816 -1.224 1.516 0.00 0.00 +0.211 C ATOM 7 O LIG 1 -1.792 -2.159 1.181 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -2.715 -1.004 3.040 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.736 0.918 0.775 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.593 -1.630 0.803 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.444 -2.561 0.698 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.719 -2.156 0.310 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -4.109 -1.916 1.071 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.341 -2.092 -0.305 0.00 0.00 +0.131 A ATOM 15 F LIG 1 -3.442 -1.647 -1.196 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.489 -2.720 -0.788 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -6.441 -3.195 0.109 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -6.227 -3.035 1.472 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -7.139 -3.494 2.339 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.080 -2.407 1.959 0.00 0.00 +0.049 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.393 -0.280 0.550 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.333 -0.370 -0.354 0.00 0.00 +0.043 A ATOM 23 C LIG 1 3.663 -0.035 -1.673 0.00 0.00 +0.129 A ATOM 24 N LIG 1 4.898 0.335 -2.046 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.841 0.356 -1.111 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.641 0.091 0.179 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 2.688 0.032 -2.683 0.00 0.00 -0.343 N ATOM 28 H LIG 1 2.086 -0.784 -2.656 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 2.095 0.856 -2.521 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 7.110 0.744 -1.492 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.585 1.161 -0.704 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.040 1.291 -2.339 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 3.774 0.722 2.768 0.00 0.00 +0.010 C ATOM 34 C LIG 1 4.234 -0.527 2.032 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.357 1.958 -0.085 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -1.635 1.915 -1.595 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 N LIG 1 -1.139 3.087 -2.292 0.00 0.00 -0.314 N ATOM 38 H LIG 1 -1.795 3.812 -2.553 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 0.190 3.201 -2.629 0.00 0.00 +0.210 C ATOM 40 O LIG 1 1.028 2.351 -2.339 0.00 0.00 -0.276 OA ATOM 41 C LIG 1 0.544 4.456 -3.378 0.00 0.00 +0.109 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 8