REMARK Name = BDB008246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.279 -0.686 -0.269 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.784 0.452 -0.784 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.181 1.105 -0.117 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.705 0.627 1.077 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.241 -0.587 1.589 0.00 0.00 +0.009 A ATOM 6 C LIG 1 0.783 -1.241 0.902 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.792 -1.146 2.811 0.00 0.00 +0.100 A ATOM 8 C LIG 1 -2.047 -1.728 2.929 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -2.459 -2.187 4.170 0.00 0.00 +0.182 A ATOM 10 N LIG 1 -3.720 -2.706 4.113 0.00 0.00 -0.213 NA ATOM 11 C LIG 1 -4.097 -2.594 2.855 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -5.415 -3.024 2.321 0.00 0.00 +0.086 C ATOM 13 N LIG 1 -1.709 -2.121 5.283 0.00 0.00 -0.215 NA ATOM 14 C LIG 1 -0.511 -1.571 5.073 0.00 0.00 +0.224 A ATOM 15 N LIG 1 -3.098 -2.023 2.093 0.00 0.00 -0.328 N ATOM 16 C LIG 1 -3.142 -1.807 0.665 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.015 -1.091 3.917 0.00 0.00 -0.233 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 3.083 -0.939 -1.959 0.00 0.00 +0.235 C ATOM 19 N LIG 1 2.302 -1.386 -0.908 0.00 0.00 -0.269 N ATOM 20 H LIG 1 2.633 -2.254 -0.500 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 3.056 0.161 -2.496 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.034 -2.063 -2.442 0.00 0.00 +0.137 C ATOM 23 C LIG 1 5.134 -1.540 -3.362 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 5.494 -2.155 -0.457 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.530 -2.875 -1.292 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 5.005 -3.695 -1.675 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 -0.704 2.310 -0.591 0.00 0.00 -0.265 N ATOM 28 H LIG 1 -1.335 2.836 0.003 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 -0.441 2.895 -1.811 0.00 0.00 +0.268 C ATOM 30 O LIG 1 0.195 2.442 -2.751 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.084 4.244 -1.944 0.00 0.00 +0.126 A ATOM 32 N LIG 1 -1.869 4.643 -0.897 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 -2.444 5.866 -1.018 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -2.281 6.697 -2.119 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -3.051 8.229 -2.185 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -1.481 6.261 -3.170 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -0.869 5.011 -3.085 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6