REMARK Name = BDB065122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.451 1.496 0.693 0.00 0.00 +0.075 C ATOM 2 C LIG 1 0.208 2.780 1.660 0.00 0.00 +0.092 C ATOM 3 C LIG 1 0.100 2.309 3.134 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -0.972 1.252 3.348 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -0.830 0.061 2.401 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -0.755 0.496 0.916 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.018 -0.687 -0.136 0.00 0.00 -0.025 C ATOM 8 C LIG 1 -0.181 -1.943 0.182 0.00 0.00 +0.012 C ATOM 9 C LIG 1 -0.784 -0.185 -1.612 0.00 0.00 -0.004 C ATOM 10 C LIG 1 -0.588 -1.287 -2.673 0.00 0.00 +0.008 C ATOM 11 C LIG 1 0.408 0.768 -1.786 0.00 0.00 +0.049 C ATOM 12 C LIG 1 0.437 1.927 -0.799 0.00 0.00 +0.189 C ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 -1.015 3.661 1.254 0.00 0.00 +0.144 C ATOM 14 CL LIG 1 -1.223 5.092 2.321 0.00 0.00 -0.122 Cl ENDBRANCH 2 13 BRANCH 2 15 ATOM 15 O LIG 1 1.362 3.642 1.591 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 1.177 4.424 2.148 0.00 0.00 +0.210 HD ENDBRANCH 2 15 BRANCH 1 17 ATOM 17 C LIG 1 1.864 0.919 1.095 0.00 0.00 +0.246 C BRANCH 17 18 ATOM 18 O LIG 1 2.380 -0.103 0.237 0.00 0.00 -0.461 OA BRANCH 18 19 ATOM 19 C LIG 1 3.535 -0.667 0.691 0.00 0.00 +0.335 C ATOM 20 O LIG 1 4.086 -0.410 1.751 0.00 0.00 -0.245 OA BRANCH 19 23 ATOM 21 C LIG 1 5.387 -3.825 -0.529 0.00 0.00 +0.036 C ATOM 22 C LIG 1 4.773 -2.687 0.221 0.00 0.00 -0.020 C ATOM 23 C LIG 1 4.035 -1.679 -0.285 0.00 0.00 +0.029 C ATOM 24 C LIG 1 3.731 -1.459 -1.734 0.00 0.00 +0.051 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 7 25 ATOM 25 C LIG 1 -2.549 -1.088 0.060 0.00 0.00 +0.011 C BRANCH 25 26 ATOM 26 C LIG 1 -3.203 -2.075 -0.915 0.00 0.00 +0.035 C BRANCH 26 27 ATOM 27 C LIG 1 -4.567 -2.491 -0.461 0.00 0.00 -0.026 C ATOM 28 C LIG 1 -5.713 -1.556 -0.419 0.00 0.00 +0.264 C ATOM 29 O LIG 1 -6.803 -2.355 0.037 0.00 0.00 -0.457 OA ATOM 30 C LIG 1 -6.370 -3.627 0.247 0.00 0.00 +0.332 C ATOM 31 O LIG 1 -7.047 -4.558 0.641 0.00 0.00 -0.246 OA ATOM 32 C LIG 1 -4.947 -3.709 -0.076 0.00 0.00 +0.094 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 7 25 BRANCH 12 33 ATOM 33 O LIG 1 1.602 2.721 -1.096 0.00 0.00 -0.461 OA BRANCH 33 34 ATOM 34 C LIG 1 1.413 3.865 -1.803 0.00 0.00 +0.304 C ATOM 35 O LIG 1 0.343 4.261 -2.244 0.00 0.00 -0.251 OA ATOM 36 C LIG 1 2.717 4.583 -1.969 0.00 0.00 +0.136 C ENDBRANCH 33 34 ENDBRANCH 12 33 TORSDOF 11