REMARK Name = BDB005447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.776 0.391 -0.117 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.258 -0.460 0.282 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.334 -0.079 -0.455 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.761 -0.420 -0.613 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.125 0.546 -1.692 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.033 1.374 -2.083 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.007 2.271 -2.910 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.926 0.917 -1.280 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.378 1.213 -1.087 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.454 0.727 -2.170 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.329 -0.342 -2.464 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.908 -1.784 -2.518 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.666 -0.064 -2.814 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.124 1.246 -2.933 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.244 2.295 -2.714 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.796 3.917 -2.875 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.924 2.042 -2.345 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.571 -0.312 0.678 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.721 0.859 1.463 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.065 2.176 1.141 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.491 0.805 2.645 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -5.101 -0.376 3.055 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -6.029 -0.407 4.503 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.951 -1.532 2.306 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.191 -1.499 1.135 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.433 1.175 1.581 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.125 0.419 0.441 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.154 -0.269 -0.214 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.459 -0.238 0.291 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.743 0.476 1.461 0.00 0.00 +0.016 A ATOM 31 C LIG 1 3.728 1.184 2.105 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.506 -1.016 -0.419 0.00 0.00 +0.244 C ATOM 33 N LIG 1 6.762 -0.450 -0.454 0.00 0.00 -0.309 N ATOM 34 H LIG 1 6.917 0.455 -0.031 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 5.217 -2.085 -0.944 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.895 -1.131 -1.063 0.00 0.00 +0.067 C ATOM 37 C LIG 1 8.914 -0.113 -1.568 0.00 0.00 +0.027 C ATOM 38 C LIG 1 8.538 -2.091 -0.064 0.00 0.00 +0.027 C ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 40 ATOM 39 C LIG 1 1.377 3.205 1.768 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.457 1.864 2.255 0.00 0.00 -0.494 OA ENDBRANCH 26 40 ENDBRANCH 1 27 BRANCH 2 41 ATOM 41 C LIG 1 -0.253 -1.542 1.258 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -0.256 -1.043 2.700 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.836 -2.589 1.022 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 7