REMARK Name = BDB027391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.880 -0.762 1.039 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.932 -1.169 1.914 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.639 -0.917 1.604 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.197 -0.269 0.446 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.188 0.127 -0.464 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.538 -0.124 -0.154 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.955 -1.630 2.174 0.00 0.00 +0.120 A ATOM 8 C LIG 1 5.920 -2.508 2.494 0.00 0.00 +0.046 A ATOM 9 C LIG 1 4.600 -2.219 2.129 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.277 -1.048 1.424 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.333 -0.171 1.117 0.00 0.00 +0.013 A ATOM 12 C LIG 1 6.656 -0.457 1.485 0.00 0.00 +0.046 A BRANCH 7 14 ATOM 13 C LIG 1 9.274 -1.138 2.337 0.00 0.00 +0.277 C ATOM 14 O LIG 1 8.195 -2.029 2.588 0.00 0.00 -0.495 OA ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 15 ATOM 15 N LIG 1 -1.161 -0.015 0.170 0.00 0.00 -0.326 N ATOM 16 C LIG 1 -1.968 -1.257 0.056 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -3.352 -0.917 -0.611 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -3.974 0.343 0.062 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -3.240 0.745 1.341 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -1.747 0.986 1.096 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 -4.319 -2.107 -0.475 0.00 0.00 +0.064 A ATOM 22 N LIG 1 -4.084 -3.016 0.503 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 -4.959 -4.036 0.631 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 -4.584 -5.138 1.890 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 -6.079 -4.215 -0.159 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -6.321 -3.277 -1.152 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.437 -2.211 -1.311 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 -3.128 -0.581 -2.048 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 -2.463 0.206 -2.068 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 -2.613 -1.349 -2.478 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 4 15 BRANCH 5 31 ATOM 31 C LIG 1 0.843 0.794 -1.772 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 0.395 2.164 -1.608 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -0.750 2.699 -2.132 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -0.725 4.032 -1.755 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -1.814 4.822 -2.160 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -2.812 4.237 -2.861 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -2.697 2.927 -3.167 0.00 0.00 +0.225 A ATOM 38 N LIG 1 0.409 4.314 -1.020 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -1.701 2.075 -2.849 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 1.063 3.172 -0.963 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -1.927 6.172 -1.857 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.885 6.493 -1.882 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -1.347 6.462 -1.078 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8