REMARK Name = BDB001452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.160 0.148 0.186 0.00 0.00 -0.260 N ATOM 2 C LIG 1 2.009 -0.676 1.359 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.897 -1.500 1.607 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.868 -2.385 2.708 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.933 -2.447 3.594 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.032 -1.628 3.395 0.00 0.00 +0.016 A ATOM 7 I LIG 1 1.873 -3.739 5.214 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.360 -1.475 0.829 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.965 -2.514 0.614 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.855 -0.195 0.627 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -0.268 0.452 -0.544 0.00 0.00 +0.194 C ATOM 12 C LIG 1 3.065 -0.760 2.295 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.237 0.212 -0.854 0.00 0.00 +0.245 C ATOM 14 O LIG 1 1.629 0.294 -2.029 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -0.474 1.971 -0.526 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.213 2.726 0.631 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.379 4.113 0.626 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.791 4.756 -0.539 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.995 6.464 -0.544 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.034 4.027 -1.700 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.870 2.639 -1.696 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 3.493 0.687 -0.143 0.00 0.00 +0.209 C BRANCH 22 26 ATOM 23 C LIG 1 4.901 -2.126 -2.293 0.00 0.00 +0.128 C ATOM 24 N LIG 1 4.028 -1.196 -1.627 0.00 0.00 -0.317 N ATOM 25 H LIG 1 3.184 -0.895 -2.113 0.00 0.00 +0.148 HD ATOM 26 C LIG 1 4.497 -0.364 -0.632 0.00 0.00 +0.231 C ATOM 27 O LIG 1 5.654 -0.389 -0.219 0.00 0.00 -0.274 OA ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 10 28 ATOM 28 C LIG 1 -2.329 -0.026 0.816 0.00 0.00 +0.216 C BRANCH 28 29 ATOM 29 C LIG 1 -3.217 -0.400 -0.374 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -3.770 0.622 -1.171 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -4.576 0.323 -2.273 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.850 -1.003 -2.590 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -5.840 -1.373 -3.946 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -4.330 -2.029 -1.808 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.525 -1.728 -0.705 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -2.805 -0.570 2.185 0.00 0.00 +0.330 C ATOM 37 O LIG 1 -2.107 -0.746 3.175 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.138 -0.757 2.283 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 -4.270 -1.085 3.197 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 10 28 TORSDOF 7