REMARK Name = BDB011841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.100 3.002 0.683 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.332 2.438 -0.531 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.345 2.096 -1.648 0.00 0.00 +0.031 C ATOM 4 N LIG 1 0.564 1.280 -0.297 0.00 0.00 -0.261 N ATOM 5 C LIG 1 1.383 0.898 -1.383 0.00 0.00 +0.251 C ATOM 6 O LIG 1 1.653 1.641 -2.328 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.945 0.946 1.047 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.004 0.663 2.062 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.474 0.223 3.314 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.836 0.088 3.579 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.759 0.401 2.598 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -1.404 0.819 1.895 0.00 0.00 -0.262 N ATOM 13 C LIG 1 2.317 0.829 1.348 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.997 1.922 1.290 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -3.225 2.067 1.240 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 1.900 -0.509 -1.431 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.071 -0.779 -2.147 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.580 -2.083 -2.214 0.00 0.00 +0.012 A ATOM 19 C LIG 1 2.916 -3.128 -1.564 0.00 0.00 +0.017 A ATOM 20 C LIG 1 1.733 -2.861 -0.867 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.217 -1.563 -0.817 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 3.423 -4.533 -1.587 0.00 0.00 +0.160 C ATOM 23 O LIG 1 2.993 -5.354 -0.775 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 4.464 -4.913 -2.606 0.00 0.00 +0.091 C ENDBRANCH 19 22 ENDBRANCH 5 16 BRANCH 1 26 ATOM 25 C LIG 1 -0.079 5.068 1.628 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -0.261 3.695 1.665 0.00 0.00 -0.301 N ATOM 27 H LIG 1 0.440 3.168 2.202 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -0.625 5.813 0.814 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 0.904 5.557 2.712 0.00 0.00 +0.137 C ATOM 30 C LIG 1 0.971 7.086 2.796 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 2.837 5.173 1.218 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.247 4.915 2.540 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 2.867 5.322 3.243 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 12 34 ATOM 34 C LIG 1 -2.300 -0.262 2.337 0.00 0.00 +0.171 C BRANCH 34 35 ATOM 35 C LIG 1 -2.403 -1.308 1.263 0.00 0.00 +0.089 A ATOM 36 C LIG 1 -1.892 -2.629 1.275 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -2.317 -3.194 0.067 0.00 0.00 +0.075 A ATOM 38 C LIG 1 -2.127 -4.561 -0.196 0.00 0.00 +0.028 A ATOM 39 C LIG 1 -1.390 -5.316 0.723 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -0.893 -4.745 1.888 0.00 0.00 +0.001 A ATOM 41 N LIG 1 -2.938 -2.164 -0.634 0.00 0.00 -0.231 N ATOM 42 C LIG 1 -1.152 -3.406 2.188 0.00 0.00 +0.012 A ATOM 43 N LIG 1 -3.090 -1.061 0.142 0.00 0.00 -0.169 NA BRANCH 41 44 ATOM 44 C LIG 1 -3.442 -2.117 -1.967 0.00 0.00 +0.083 A ATOM 45 C LIG 1 -2.838 -2.754 -3.065 0.00 0.00 +0.077 A ATOM 46 C LIG 1 -3.433 -2.644 -4.339 0.00 0.00 +0.021 A ATOM 47 C LIG 1 -4.591 -1.892 -4.533 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.159 -1.219 -3.458 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -4.586 -1.323 -2.187 0.00 0.00 +0.029 A BRANCH 45 50 ATOM 50 C LIG 1 -1.565 -3.416 -3.023 0.00 0.00 +0.101 C ATOM 51 N LIG 1 -0.545 -3.972 -3.059 0.00 0.00 -0.191 NA ENDBRANCH 45 50 ENDBRANCH 41 44 ENDBRANCH 34 35 ENDBRANCH 12 34 TORSDOF 9