REMARK Name = BDB005408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.310 0.749 0.390 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.343 0.253 -0.502 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.841 0.767 -0.073 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.278 0.776 -0.433 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.775 1.783 0.565 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.752 2.243 1.438 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.811 3.049 2.352 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.558 1.580 0.977 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.762 1.589 1.265 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.134 2.228 0.606 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.998 2.099 -0.496 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.540 1.627 -1.667 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.332 2.514 -0.430 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.367 2.343 -1.798 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.838 3.077 0.736 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.999 3.231 1.835 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.664 2.812 1.768 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.945 -0.581 -0.259 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.647 -1.161 -1.330 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.273 -2.402 -1.188 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.204 -3.078 0.027 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.972 -4.608 0.200 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.518 -2.522 1.103 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.894 -1.280 0.962 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.338 -0.757 0.411 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.744 0.485 0.342 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.643 1.522 0.269 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.983 1.363 0.204 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.470 0.113 0.247 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.671 -0.961 0.350 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.850 -0.080 0.150 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.318 -1.348 0.685 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.642 1.097 0.473 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.215 -3.083 0.722 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.510 -1.858 0.543 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.602 -0.529 -1.708 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.060 -1.955 -1.621 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.111 0.173 -2.976 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6