REMARK Name = BDB005409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 0.846 0.211 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.168 -0.220 0.198 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.040 0.335 0.489 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.453 -0.064 0.636 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.051 1.265 0.994 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.084 2.317 0.985 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.221 3.507 1.212 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.839 1.663 0.665 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.457 1.996 0.474 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.425 1.420 1.358 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.009 2.688 1.518 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.357 2.827 1.870 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.032 4.402 2.046 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.144 1.700 2.068 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.437 1.809 2.405 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.596 0.435 1.919 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.248 0.298 1.568 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.019 -0.663 -0.643 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.190 0.106 -1.808 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.692 -0.471 -2.978 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.026 -1.822 -2.996 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.640 -2.534 -4.436 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.861 -2.603 -1.854 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.359 -2.027 -0.684 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.459 0.422 0.856 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.498 0.764 -0.070 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.005 1.108 -1.298 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.316 1.049 -1.617 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.181 0.668 -0.662 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.778 0.344 0.578 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.541 0.625 -0.961 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.336 -0.213 -0.079 0.00 0.00 +0.132 C ATOM 33 C LIG 1 6.854 0.578 -2.379 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 4.095 0.015 3.075 0.00 0.00 +0.279 C ATOM 35 O LIG 1 3.032 0.086 2.130 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.384 -1.623 -0.139 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.708 -1.824 -1.619 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.381 -2.345 0.765 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6