REMARK Name = BDB031966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.267 -0.856 -0.676 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.025 -2.025 -1.271 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.192 -2.281 -2.177 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.875 -3.185 -1.024 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.570 -4.289 -1.473 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.026 -2.947 -0.276 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.842 -4.118 0.040 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.408 -1.678 0.194 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.509 -0.668 0.057 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.857 0.673 0.624 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.951 1.145 1.550 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.124 0.599 1.756 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.904 1.245 0.339 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.085 2.422 2.171 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.107 3.095 2.794 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.490 3.647 1.533 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.642 -1.506 0.834 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.679 -0.655 1.406 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.904 -1.549 0.163 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -6.068 -1.306 0.914 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.958 -1.000 2.217 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -7.339 -1.364 0.349 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.464 -1.679 -1.000 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.348 -1.775 -1.869 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.330 -1.932 -1.772 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.057 -1.870 -1.191 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.498 0.286 -0.855 0.00 0.00 -0.455 OA BRANCH 27 30 ATOM 28 C LIG 1 3.727 1.745 -0.037 0.00 0.00 +0.053 A ATOM 29 C LIG 1 2.481 1.510 -0.620 0.00 0.00 +0.070 A ATOM 30 C LIG 1 1.727 0.397 -0.236 0.00 0.00 +0.130 A ATOM 31 C LIG 1 2.224 -0.479 0.734 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.477 -0.248 1.304 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.230 0.860 0.914 0.00 0.00 +0.025 A BRANCH 28 34 ATOM 34 N LIG 1 4.518 2.860 -0.466 0.00 0.00 -0.206 N ATOM 35 H LIG 1 3.946 3.650 -0.767 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.617 2.557 -1.708 0.00 0.00 +0.109 S ATOM 37 O LIG 1 6.184 3.829 -2.088 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.018 1.682 -2.683 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 7.632 2.435 0.042 0.00 0.00 +0.129 C ATOM 40 N LIG 1 6.802 1.684 -0.908 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 7.355 1.178 -1.601 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9