REMARK Name = BDB001423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.777 0.783 0.364 0.00 0.00 -0.277 N ATOM 2 C LIG 1 -1.123 1.409 -0.789 0.00 0.00 +0.193 C ATOM 3 C LIG 1 0.236 0.717 -0.963 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.431 0.010 -1.959 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.234 0.925 -0.004 0.00 0.00 -0.267 N ATOM 6 C LIG 1 1.066 1.695 1.192 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -0.130 1.754 1.932 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.212 2.529 3.109 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.883 3.258 3.552 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.071 3.215 2.840 0.00 0.00 +0.016 A ATOM 11 I LIG 1 0.745 4.402 5.281 0.00 0.00 -0.044 I ATOM 12 C LIG 1 2.159 2.440 1.676 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.315 0.912 1.658 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -1.844 0.348 2.615 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.161 2.937 -0.794 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.093 3.716 -1.275 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.177 5.112 -1.291 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.340 5.745 -0.855 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.445 7.460 -0.892 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.423 4.994 -0.406 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.333 3.601 -0.380 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.877 -0.142 0.097 0.00 0.00 +0.148 C BRANCH 22 24 ATOM 23 C LIG 1 -2.600 -1.879 -1.754 0.00 0.00 +0.127 A ATOM 24 C LIG 1 -2.397 -1.482 -0.417 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -1.727 -2.349 0.468 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -1.265 -3.587 0.037 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.477 -3.972 -1.283 0.00 0.00 +0.044 A ATOM 28 CL LIG 1 -0.910 -5.506 -1.822 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -2.143 -3.130 -2.176 0.00 0.00 +0.066 A BRANCH 23 30 ATOM 30 O LIG 1 -3.257 -0.976 -2.549 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.481 -1.272 -3.929 0.00 0.00 +0.256 C BRANCH 31 33 ATOM 32 C LIG 1 -4.871 -3.187 -4.794 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.752 -2.056 -4.088 0.00 0.00 +0.006 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 2.503 0.201 -0.201 0.00 0.00 +0.142 C BRANCH 34 35 ATOM 35 C LIG 1 2.615 -1.021 0.713 0.00 0.00 +0.179 C BRANCH 35 36 ATOM 36 O LIG 1 3.846 -1.692 0.442 0.00 0.00 -0.376 OA BRANCH 36 37 ATOM 37 C LIG 1 3.962 -2.960 1.096 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 C LIG 1 3.983 -2.882 2.631 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O LIG 1 4.892 -1.912 3.155 0.00 0.00 -0.381 OA ATOM 40 C LIG 1 6.255 -2.218 2.904 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12