REMARK Name = BDB058406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.351 0.204 1.778 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.489 -0.762 2.064 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.057 0.658 0.683 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.727 1.661 0.051 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.245 -0.229 0.270 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.189 0.612 -0.461 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -2.811 1.095 -1.266 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.206 1.256 0.203 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -4.479 1.031 1.378 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.926 2.238 -0.577 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -5.912 3.015 -0.009 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -6.183 2.946 0.963 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -6.457 3.877 -0.931 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -5.809 3.640 -2.140 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.181 4.392 -3.271 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -7.189 5.352 -3.139 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -7.823 5.572 -1.919 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -7.655 6.280 -4.515 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -7.468 4.834 -0.785 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -4.854 2.610 -1.909 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -1.711 -1.382 -0.594 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.760 -2.430 -0.885 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.042 -3.433 0.055 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.026 -4.405 -0.191 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -4.744 -4.370 -1.407 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -5.728 -5.341 -1.653 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -6.001 -6.335 -0.712 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -5.294 -6.370 0.487 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.460 -3.363 -2.341 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -4.313 -5.412 0.746 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.480 -2.403 -2.083 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.952 0.779 2.102 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 3.182 0.827 1.077 0.00 0.00 -0.302 N ATOM 34 H LIG 1 3.312 1.702 1.581 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 2.020 0.109 1.213 0.00 0.00 +0.234 C ATOM 36 O LIG 1 1.863 -1.003 0.710 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.363 0.302 0.401 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 5.595 0.852 1.156 0.00 0.00 +0.238 C ATOM 39 N LIG 1 6.765 0.173 0.859 0.00 0.00 -0.284 N ATOM 40 H LIG 1 6.686 -0.625 0.239 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 5.482 1.818 1.909 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 8.061 0.438 1.350 0.00 0.00 +0.035 A ATOM 43 C LIG 1 8.370 1.482 2.224 0.00 0.00 +0.043 A ATOM 44 C LIG 1 9.686 1.667 2.655 0.00 0.00 +0.043 A ATOM 45 CL LIG 1 10.060 2.957 3.734 0.00 0.00 -0.083 Cl ATOM 46 C LIG 1 10.704 0.821 2.223 0.00 0.00 +0.020 A ATOM 47 C LIG 1 10.405 -0.222 1.351 0.00 0.00 +0.003 A ATOM 48 C LIG 1 9.091 -0.411 0.917 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 4.419 0.727 -1.071 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 3.313 0.101 -1.917 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 2.856 1.123 -4.075 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 3.525 0.385 -3.375 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 4.578 -0.282 -3.886 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 4.582 -0.017 -4.831 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 1.296 0.608 3.577 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 1.679 -0.806 3.912 0.00 0.00 +0.307 C ATOM 57 O LIG 1 2.764 -1.176 4.325 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 0.674 -1.686 3.730 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 1.071 -2.546 3.993 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 17