REMARK Name = BDB005461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.943 0.050 -0.766 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.978 -0.533 0.070 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.222 -0.224 -0.492 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.670 -0.453 -0.299 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.198 0.188 -1.551 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.169 0.801 -2.323 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.240 1.421 -3.371 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.048 0.496 -1.613 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.373 0.704 -1.773 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.577 0.136 -1.926 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.089 0.934 -2.963 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.442 0.880 -3.319 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.028 1.885 -4.590 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.304 0.025 -2.646 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.604 -0.043 -2.969 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.827 -0.777 -1.620 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.474 -0.722 -1.266 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 -4.103 -1.216 -0.685 0.00 0.00 +0.149 A ATOM 19 C LIG 1 -3.392 -0.019 -0.577 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -4.101 1.162 -0.333 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -5.482 1.104 -0.144 0.00 0.00 +0.056 A ATOM 22 N LIG 1 -6.168 -0.066 -0.182 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 -5.469 -1.192 -0.457 0.00 0.00 +0.157 A BRANCH 18 25 ATOM 24 C LIG 1 -3.447 -2.639 -2.355 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.480 -2.407 -0.943 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 -6.278 2.356 0.123 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 -6.467 3.168 -1.085 0.00 0.00 +0.069 C ATOM 28 N LIG 1 -6.615 3.840 -2.020 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 2.219 0.202 0.961 0.00 0.00 -0.021 A ATOM 30 C LIG 1 2.815 -0.584 1.962 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.327 0.003 3.124 0.00 0.00 +0.019 A ATOM 32 C LIG 1 3.252 1.386 3.305 0.00 0.00 +0.052 A ATOM 33 C LIG 1 2.665 2.181 2.317 0.00 0.00 +0.019 A ATOM 34 C LIG 1 2.154 1.594 1.156 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 3.774 1.985 4.498 0.00 0.00 +0.099 C ATOM 36 N LIG 1 4.192 2.462 5.470 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.248 -1.285 1.292 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.499 -2.615 1.356 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.029 -0.439 2.544 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8