REMARK Name = BDB065183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.369 -1.362 1.846 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.966 -1.381 2.296 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.178 -2.394 1.708 0.00 0.00 +0.238 C ATOM 4 O LIG 1 1.182 -3.558 2.114 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 2.065 -1.543 3.752 0.00 0.00 +0.140 C ATOM 6 C LIG 1 3.406 -2.252 4.040 0.00 0.00 +0.134 C ATOM 7 C LIG 1 4.056 -2.444 2.673 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 3.128 -0.377 -0.368 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.663 0.373 0.126 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.663 -1.429 0.341 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.367 -2.300 -0.161 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.356 -0.206 -1.786 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.652 2.520 -2.475 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.886 1.157 -2.254 0.00 0.00 +0.009 A ATOM 15 C LIG 1 5.821 0.278 -2.032 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.500 0.745 -2.033 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.265 2.110 -2.242 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.331 2.989 -2.462 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.211 3.115 -0.588 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.890 3.699 -1.918 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.773 3.433 -2.701 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.853 4.363 -4.146 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.331 5.040 -3.617 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.777 4.622 -2.454 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 4.230 -1.404 4.840 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 5.058 -1.887 5.016 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 0.229 -1.918 0.583 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 N LIG 1 0.165 -3.033 -0.366 0.00 0.00 -0.300 N ATOM 29 H LIG 1 0.055 -3.971 0.007 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.452 -2.908 -1.702 0.00 0.00 +0.251 C ATOM 31 O LIG 1 0.767 -1.861 -2.252 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 0.329 -4.190 -2.462 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -0.712 -4.302 -3.550 0.00 0.00 +0.053 C ATOM 34 C LIG 1 0.748 -4.292 -3.906 0.00 0.00 +0.053 C ATOM 35 F LIG 1 0.496 -5.358 -1.711 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -1.191 -1.494 1.117 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -1.909 -2.676 1.787 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.067 -0.331 2.115 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 S LIG 1 -2.141 -0.824 -0.362 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 -3.898 -1.194 -0.018 0.00 0.00 +0.073 C BRANCH 40 41 ATOM 41 C LIG 1 -4.602 -0.304 1.028 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -6.071 -0.741 1.196 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -6.965 -0.322 0.026 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -6.879 1.180 -0.303 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -5.410 1.607 -0.465 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -4.540 1.204 0.725 0.00 0.00 +0.004 C BRANCH 44 47 ATOM 47 C LIG 1 -7.646 2.018 0.754 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 N LIG 1 -7.628 3.473 0.517 0.00 0.00 -0.308 NA ATOM 49 C LIG 1 -8.172 4.177 1.681 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -8.383 3.846 -0.681 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 27 36 ENDBRANCH 3 27 TORSDOF 14