REMARK Name = BDB039526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.590 0.496 -0.376 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.410 1.544 0.518 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -6.243 2.330 0.928 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.993 1.543 0.895 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.305 2.423 1.722 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.941 2.196 1.931 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.332 1.109 1.298 0.00 0.00 +0.004 A ATOM 8 C LIG 1 0.078 0.614 1.394 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.306 -0.154 2.716 0.00 0.00 +0.030 C ATOM 10 C LIG 1 1.776 -0.140 3.163 0.00 0.00 +0.086 C ATOM 11 N LIG 1 2.670 -0.144 2.003 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.560 1.108 1.234 0.00 0.00 +0.086 C ATOM 13 C LIG 1 1.144 1.701 1.237 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.051 -0.350 0.177 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -1.318 -0.761 -0.069 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -2.054 0.254 0.470 0.00 0.00 +0.130 A ATOM 17 C LIG 1 -3.390 0.456 0.269 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.382 -0.311 -0.525 0.00 0.00 +0.148 C ENDROOT BRANCH 1 25 ATOM 19 O LIG 1 -9.638 -2.792 -2.004 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.918 -1.872 -1.629 0.00 0.00 +0.219 C ATOM 21 N LIG 1 -8.552 -1.751 -0.315 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -8.854 -2.517 0.273 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -7.422 -1.105 0.136 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -6.886 -1.456 1.185 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -6.917 0.035 -0.764 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -6.975 -0.417 -2.220 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -8.401 -0.811 -2.572 0.00 0.00 +0.098 C ENDBRANCH 1 25 BRANCH 11 28 ATOM 28 C LIG 1 4.053 -0.444 2.397 0.00 0.00 +0.124 C BRANCH 28 29 ATOM 29 C LIG 1 4.857 -0.813 1.201 0.00 0.00 +0.023 A ATOM 30 C LIG 1 4.896 -2.046 0.521 0.00 0.00 +0.156 A ATOM 31 CL LIG 1 4.008 -3.441 0.897 0.00 0.00 -0.060 Cl ATOM 32 N LIG 1 5.744 -2.051 -0.506 0.00 0.00 -0.154 NA ATOM 33 N LIG 1 6.268 -0.803 -0.523 0.00 0.00 -0.238 N ATOM 34 C LIG 1 5.760 -0.033 0.502 0.00 0.00 +0.121 A BRANCH 33 35 ATOM 35 C LIG 1 7.220 -0.428 -1.514 0.00 0.00 +0.065 A ATOM 36 C LIG 1 7.766 0.863 -1.549 0.00 0.00 +0.029 A ATOM 37 C LIG 1 8.696 1.202 -2.539 0.00 0.00 +0.022 A ATOM 38 C LIG 1 9.083 0.260 -3.489 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 10.226 0.687 -4.702 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 8.549 -1.025 -3.462 0.00 0.00 +0.022 A ATOM 41 C LIG 1 7.619 -1.370 -2.477 0.00 0.00 +0.029 A ENDBRANCH 33 35 ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 4