REMARK Name = BDB005452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.014 -0.634 1.348 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.251 -0.211 0.103 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.132 -0.525 0.536 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.188 -0.984 1.814 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -2.450 -1.262 2.203 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -3.193 -1.028 1.126 0.00 0.00 +0.146 A ATOM 7 N LIG 1 -2.407 -0.569 0.059 0.00 0.00 -0.322 N ATOM 8 C LIG 1 0.131 -1.072 2.384 0.00 0.00 +0.272 C ATOM 9 O LIG 1 0.387 -1.482 3.505 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 4.593 -0.432 0.434 0.00 0.00 -0.310 N ATOM 11 C LIG 1 5.281 -0.554 1.645 0.00 0.00 +0.270 A ATOM 12 O LIG 1 6.507 -0.554 1.734 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 4.411 -0.706 2.850 0.00 0.00 +0.107 A ATOM 14 CL LIG 1 5.169 -0.829 4.392 0.00 0.00 -0.078 Cl ATOM 15 C LIG 1 3.076 -0.731 2.727 0.00 0.00 +0.050 A ATOM 16 C LIG 1 2.411 -0.611 1.438 0.00 0.00 +0.055 A ATOM 17 C LIG 1 3.207 -0.460 0.361 0.00 0.00 +0.112 A BRANCH 10 18 ATOM 18 C LIG 1 5.367 -0.192 -0.790 0.00 0.00 +0.153 C BRANCH 18 19 ATOM 19 C LIG 1 5.353 1.280 -1.231 0.00 0.00 +0.181 C BRANCH 19 21 ATOM 20 C LIG 1 7.248 2.208 -0.128 0.00 0.00 +0.194 C ATOM 21 O LIG 1 5.831 2.181 -0.233 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 16 BRANCH 2 22 ATOM 22 C LIG 1 0.473 1.267 -0.222 0.00 0.00 -0.018 A ATOM 23 C LIG 1 0.912 1.730 -1.488 0.00 0.00 -0.044 A ATOM 24 C LIG 1 1.139 0.849 -2.687 0.00 0.00 +0.044 C ATOM 25 C LIG 1 1.091 3.115 -1.690 0.00 0.00 +0.023 A ATOM 26 C LIG 1 0.863 4.031 -0.666 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.091 5.711 -0.952 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.444 3.590 0.579 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.249 2.226 0.796 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 30 ATOM 30 C LIG 1 -4.642 -1.230 1.088 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -5.237 -2.250 0.329 0.00 0.00 +0.131 A ATOM 32 C LIG 1 -6.626 -2.392 0.285 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -7.433 -1.546 1.044 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.854 -0.556 1.838 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.465 -0.400 1.861 0.00 0.00 +0.015 A BRANCH 31 36 ATOM 36 O LIG 1 -4.478 -3.093 -0.445 0.00 0.00 -0.494 OA ATOM 37 C LIG 1 -4.114 -4.247 0.318 0.00 0.00 +0.277 C ENDBRANCH 31 36 ENDBRANCH 6 30 BRANCH 7 38 ATOM 38 C LIG 1 -2.902 -0.240 -1.274 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.867 1.259 -1.561 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.218 -1.060 -2.366 0.00 0.00 +0.030 C ENDBRANCH 7 38 TORSDOF 8