REMARK Name = BDB059035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.056 0.639 -2.915 0.00 0.00 +0.143 A ATOM 2 C LIG 1 1.338 0.682 -1.534 0.00 0.00 +0.076 A ATOM 3 C LIG 1 0.367 1.160 -0.659 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.880 1.573 -1.144 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.194 1.500 -2.504 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -0.196 1.054 -3.386 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.620 0.243 -1.133 0.00 0.00 -0.278 N ATOM 8 H LIG 1 3.190 -0.058 -1.912 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.137 0.131 0.146 0.00 0.00 +0.255 C ATOM 10 O LIG 1 2.495 0.383 1.163 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 4.526 -0.338 0.187 0.00 0.00 +0.075 A ATOM 12 S LIG 1 5.204 -0.774 1.707 0.00 0.00 -0.084 S ATOM 13 C LIG 1 6.713 -1.190 1.017 0.00 0.00 +0.021 A ATOM 14 C LIG 1 6.710 -0.993 -0.348 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.459 -0.499 -0.824 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 7.799 -1.673 1.877 0.00 0.00 +0.007 A ATOM 17 C LIG 1 8.993 -0.956 2.064 0.00 0.00 +0.049 A ATOM 18 CL LIG 1 9.275 0.583 1.322 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 10.007 -1.466 2.884 0.00 0.00 +0.020 A ATOM 20 C LIG 1 9.843 -2.695 3.522 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.667 -3.418 3.345 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.653 -2.912 2.527 0.00 0.00 +0.010 A ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 24 ATOM 23 C LIG 1 1.850 0.128 -5.110 0.00 0.00 +0.277 C ATOM 24 O LIG 1 2.083 0.173 -3.708 0.00 0.00 -0.493 OA ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 -2.426 1.941 -3.031 0.00 0.00 -0.297 N ATOM 26 H LIG 1 -2.544 1.722 -4.015 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.698 2.026 -2.404 0.00 0.00 +0.164 A ATOM 28 C LIG 1 -4.733 2.608 -3.110 0.00 0.00 +0.181 A ATOM 29 F LIG 1 -4.577 3.045 -4.367 0.00 0.00 -0.200 F ATOM 30 C LIG 1 -5.941 2.698 -2.473 0.00 0.00 +0.156 A ATOM 31 N LIG 1 -6.147 2.253 -1.219 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 -5.103 1.704 -0.577 0.00 0.00 +0.220 A ATOM 33 N LIG 1 -3.888 1.586 -1.144 0.00 0.00 -0.196 NA BRANCH 32 34 ATOM 34 N LIG 1 -5.269 1.257 0.712 0.00 0.00 -0.297 N ATOM 35 C LIG 1 -4.177 0.503 1.329 0.00 0.00 +0.126 C ATOM 36 C LIG 1 -4.596 -0.047 2.718 0.00 0.00 +0.068 C ATOM 37 C LIG 1 -3.454 -0.850 3.340 0.00 0.00 +0.025 C ATOM 38 N LIG 1 -5.810 -0.893 2.668 0.00 0.00 -0.308 NA ATOM 39 H LIG 1 -5.560 -1.814 2.310 0.00 0.00 +0.123 HD ATOM 40 C LIG 1 -6.868 -0.303 1.810 0.00 0.00 +0.068 C ATOM 41 C LIG 1 -7.159 -1.242 0.632 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -6.599 1.143 1.303 0.00 0.00 +0.126 C ENDBRANCH 32 34 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7