REMARK Name = BDB019224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.519 -0.252 1.049 0.00 0.00 +0.090 A ATOM 2 C LIG 1 4.473 -1.079 0.618 0.00 0.00 +0.056 A ATOM 3 C LIG 1 3.343 -0.466 0.061 0.00 0.00 +0.091 A ATOM 4 N LIG 1 2.206 -1.042 -0.443 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.438 -0.044 -0.826 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.068 -0.162 -1.422 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.911 -0.804 -0.415 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.234 -0.060 -0.664 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.304 -0.258 0.400 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.501 -0.666 -0.195 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.650 -0.929 0.524 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.577 -0.796 1.909 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.379 -0.426 2.539 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.973 -1.114 2.865 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.337 -0.823 -1.559 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.034 -1.165 -2.203 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.230 -0.163 1.784 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.810 1.357 -0.973 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.026 -0.581 -1.943 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.602 -0.742 -3.079 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.586 1.193 -1.810 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.434 2.326 -2.019 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.481 2.443 -0.923 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.061 1.157 -0.606 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.283 0.922 -0.032 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.312 1.760 0.412 0.00 0.00 +0.030 A ATOM 27 C LIG 1 5.442 1.142 0.960 0.00 0.00 +0.029 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.980 -2.324 -0.401 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.037 -2.996 0.832 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.022 -2.280 1.969 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.115 -4.388 0.902 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.198 -5.187 2.425 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.135 -5.143 -0.268 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.077 -4.498 -1.502 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.000 -3.103 -1.569 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 C LIG 1 7.809 -1.673 0.338 0.00 0.00 +0.200 C ATOM 37 S LIG 1 6.964 -1.012 1.750 0.00 0.00 -0.006 S ATOM 38 O LIG 1 7.791 0.042 2.307 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 6.514 -2.117 2.574 0.00 0.00 -0.170 OA ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -1.717 2.248 0.179 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.770 3.700 -0.224 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.931 4.567 0.212 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.776 4.204 -1.234 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 4