REMARK Name = BDB041186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.007 -0.212 -0.995 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.498 0.421 -1.610 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.789 -0.028 -2.613 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.385 -0.120 -1.279 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.271 -0.208 -0.269 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -3.572 -0.180 -0.592 0.00 0.00 +0.180 A ATOM 7 N LIG 1 -4.069 -0.081 -1.833 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.154 -0.009 -2.821 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.518 -0.315 0.503 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -5.783 0.241 0.578 0.00 0.00 -0.325 N ATOM 11 C LIG 1 -6.360 -0.197 1.742 0.00 0.00 +0.200 A ATOM 12 N LIG 1 -5.542 -0.936 2.447 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -4.391 -1.014 1.700 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -3.242 -1.805 2.203 0.00 0.00 +0.068 C BRANCH 10 15 ATOM 15 C LIG 1 -6.422 1.151 -0.370 0.00 0.00 +0.083 C ATOM 16 C LIG 1 -7.087 2.351 0.314 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -7.421 0.406 -1.256 0.00 0.00 +0.030 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.245 -0.019 -4.925 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.818 0.066 -3.571 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.341 -0.032 0.406 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.847 -0.048 0.538 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.562 1.137 0.757 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.956 1.111 0.866 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.663 -0.092 0.743 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.947 -1.277 0.539 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.553 -1.254 0.428 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 6.123 -0.079 0.861 0.00 0.00 +0.141 A ATOM 28 N LIG 1 7.010 -0.679 -0.008 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.695 -1.371 -1.236 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.281 -0.449 0.447 0.00 0.00 +0.119 A ATOM 31 C LIG 1 8.142 0.330 1.581 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.792 0.562 1.805 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.211 0.887 2.474 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.147 2.240 2.583 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.459 0.599 2.008 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.149 0.381 3.735 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8