REMARK Name = BDB044747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.352 -1.421 -1.685 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.383 -2.424 -1.547 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.254 -2.223 -0.744 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.076 -1.013 -0.073 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -2.048 -0.018 -0.193 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.176 -0.216 -0.994 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.014 -0.683 0.724 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.090 -1.587 0.736 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 2.217 -0.981 1.565 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C LIG 1 2.678 0.368 1.014 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 3.765 0.871 1.793 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 5.045 0.598 1.400 0.00 0.00 +0.121 A ATOM 13 C LIG 1 5.436 -0.269 0.381 0.00 0.00 +0.046 A ATOM 14 C LIG 1 6.796 -0.444 0.087 0.00 0.00 +0.011 A ATOM 15 C LIG 1 7.784 0.244 0.803 0.00 0.00 -0.025 A ATOM 16 C LIG 1 7.384 1.087 1.847 0.00 0.00 +0.011 A ATOM 17 C LIG 1 6.027 1.264 2.136 0.00 0.00 +0.046 A BRANCH 15 18 ATOM 18 C LIG 1 9.199 0.010 0.472 0.00 0.00 +0.008 C ATOM 19 C LIG 1 10.161 0.943 0.586 0.00 0.00 +0.008 C BRANCH 19 20 ATOM 20 C LIG 1 11.577 0.703 0.270 0.00 0.00 -0.025 A ATOM 21 C LIG 1 11.983 -0.069 -0.829 0.00 0.00 +0.009 A ATOM 22 C LIG 1 13.343 -0.247 -1.110 0.00 0.00 +0.020 A ATOM 23 C LIG 1 14.303 0.355 -0.297 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 15.975 0.136 -0.641 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 13.916 1.139 0.790 0.00 0.00 +0.020 A ATOM 26 C LIG 1 12.556 1.316 1.068 0.00 0.00 +0.009 A ENDBRANCH 19 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 C LIG 1 -4.556 -1.630 -2.577 0.00 0.00 +0.068 C BRANCH 27 28 ATOM 28 CA LIG 1 -5.844 -2.088 -1.871 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 N LIG 1 -6.357 -1.080 -0.927 0.00 0.00 -0.335 N ATOM 30 H LIG 1 -6.002 -1.197 0.026 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -7.529 0.326 -2.611 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -7.085 0.076 -1.185 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -7.412 0.905 -0.173 0.00 0.00 +0.069 C BRANCH 33 34 ATOM 34 C LIG 1 -8.179 2.161 -0.357 0.00 0.00 +0.187 C ATOM 35 O LIG 1 -7.764 3.056 -1.091 0.00 0.00 -0.287 OA BRANCH 34 36 ATOM 36 C LIG 1 -9.451 2.311 0.411 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -10.097 1.224 1.018 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -11.307 1.416 1.697 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -11.877 2.687 1.774 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.241 3.771 1.170 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -10.034 3.584 0.488 0.00 0.00 +0.012 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 -5.620 -3.418 -1.140 0.00 0.00 +0.326 C ATOM 43 O LIG 1 -5.727 -3.621 0.061 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 OXT LIG 1 -5.302 -4.438 -1.966 0.00 0.00 -0.479 OA ATOM 45 HXT LIG 1 -5.215 -5.205 -1.358 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 28 42 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 16