REMARK Name = BDB001432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.723 -1.099 -0.250 0.00 0.00 -0.269 N ATOM 2 C LIG 1 0.422 -0.588 -1.555 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.389 0.540 -1.789 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -0.636 0.987 -3.102 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.101 0.307 -4.190 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.694 -0.812 -3.983 0.00 0.00 +0.016 A ATOM 7 I LIG 1 -0.492 0.960 -6.120 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.957 1.397 -0.721 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.900 2.616 -0.875 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.552 0.807 0.379 0.00 0.00 -0.277 N ATOM 11 C LIG 1 -1.623 -0.644 0.569 0.00 0.00 +0.193 C ATOM 12 C LIG 1 0.954 -1.248 -2.679 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.171 -1.073 0.827 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.182 -1.373 1.975 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.406 -1.442 -0.470 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -3.459 -0.857 -1.197 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.189 -1.597 -2.131 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.892 -2.941 -2.333 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.787 -3.852 -3.485 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.882 -3.554 -1.599 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.152 -2.812 -0.664 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 2.102 -1.518 0.044 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 2.966 -0.327 0.469 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.403 -0.761 0.770 0.00 0.00 +0.017 C BRANCH 24 25 ATOM 25 C LIG 1 5.258 0.433 1.215 0.00 0.00 +0.084 C BRANCH 25 27 ATOM 26 C LIG 1 7.430 -0.384 0.470 0.00 0.00 +0.104 C ATOM 27 N LIG 1 6.619 0.037 1.614 0.00 0.00 -0.308 NA ATOM 28 C LIG 1 7.281 1.151 2.300 0.00 0.00 +0.104 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 29 ATOM 29 C LIG 1 -2.005 1.654 1.483 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -3.510 1.822 1.501 0.00 0.00 -0.009 A ATOM 31 C LIG 1 -4.357 1.133 2.390 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -5.746 1.246 2.221 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -6.287 2.109 1.269 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 -7.995 2.250 1.114 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -5.456 2.848 0.439 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.076 2.698 0.549 0.00 0.00 +0.008 A BRANCH 31 37 ATOM 37 N LIG 1 -3.879 0.175 3.298 0.00 0.00 -0.358 N ATOM 38 H LIG 1 -2.965 0.371 3.694 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 -4.543 -0.067 4.029 0.00 0.00 +0.142 HD ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 9