REMARK Name = BDB029151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.451 1.160 -1.736 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.032 1.791 -0.669 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.163 1.089 -0.314 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.937 1.569 0.817 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.377 2.704 1.421 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.214 3.296 0.944 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.062 3.268 2.564 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.975 1.035 1.201 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.273 -0.025 -1.193 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.515 2.889 -0.073 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.193 0.049 -2.062 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.264 -1.084 -1.251 0.00 0.00 -0.012 A ATOM 13 C LIG 1 6.629 -0.772 -1.208 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.598 -1.789 -1.213 0.00 0.00 +0.081 A ATOM 15 C LIG 1 7.201 -3.123 -1.284 0.00 0.00 +0.164 A ATOM 16 C LIG 1 5.843 -3.425 -1.350 0.00 0.00 +0.166 A ATOM 17 F LIG 1 5.461 -4.710 -1.408 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.874 -2.425 -1.331 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 9.025 -1.407 -1.141 0.00 0.00 +0.245 C ATOM 20 O LIG 1 9.871 -1.856 -1.900 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 9.341 -0.488 -0.175 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.694 -0.241 0.564 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 10.324 -0.295 -0.036 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.109 -4.146 -1.249 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 7.623 -4.984 -1.357 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.233 1.596 -2.407 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.012 0.667 -0.461 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.937 0.568 -0.050 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.079 1.232 -1.720 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.139 1.456 -2.315 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.376 -0.154 0.944 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.010 -0.707 2.125 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.697 -0.786 2.441 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -0.683 -0.337 1.620 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.962 -0.488 2.127 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.033 0.224 0.390 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.392 0.314 0.065 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 N LIG 1 -7.620 -0.354 -0.083 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 -6.821 -1.403 0.589 0.00 0.00 +0.106 C ATOM 40 C LIG 1 -5.660 -0.871 1.478 0.00 0.00 +0.086 C ATOM 41 C LIG 1 -6.177 -0.055 2.668 0.00 0.00 +0.029 C ATOM 42 N LIG 1 -4.731 -0.052 0.669 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -5.234 0.456 -0.618 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -6.756 0.736 -0.584 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 -9.622 0.015 -1.511 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -8.492 -0.933 -1.113 0.00 0.00 +0.081 C ENDBRANCH 38 46 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8