REMARK Name = BDB001422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.208 0.786 0.684 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.846 0.664 2.069 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.430 0.980 2.583 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -0.709 0.831 3.957 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.267 0.360 4.827 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.532 0.053 4.346 0.00 0.00 +0.016 A ATOM 7 I LIG 1 -0.159 0.136 6.845 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -1.514 1.615 1.790 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.134 2.540 2.312 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.795 1.138 0.519 0.00 0.00 -0.277 N ATOM 11 C LIG 1 -1.059 -0.005 -0.029 0.00 0.00 +0.193 C ATOM 12 C LIG 1 1.818 0.211 2.985 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.338 0.537 -0.395 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.710 0.727 -1.555 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.810 -0.832 -1.071 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.729 -0.613 -2.455 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.477 -1.384 -3.353 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.329 -2.375 -2.876 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.266 -3.303 -3.980 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.437 -2.607 -1.510 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.684 -1.841 -0.616 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 2.586 1.169 0.340 0.00 0.00 +0.142 C BRANCH 22 23 ATOM 23 C LIG 1 3.427 0.003 -0.190 0.00 0.00 +0.179 C BRANCH 23 24 ATOM 24 O LIG 1 4.807 0.373 -0.152 0.00 0.00 -0.376 OA BRANCH 24 25 ATOM 25 C LIG 1 5.641 -0.645 -0.708 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 7.096 -0.180 -0.677 0.00 0.00 +0.187 C BRANCH 26 28 ATOM 27 C LIG 1 8.357 -2.161 -0.322 0.00 0.00 +0.194 C ATOM 28 O LIG 1 7.978 -1.148 -1.244 0.00 0.00 -0.381 OA ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 29 ATOM 29 C LIG 1 -2.655 1.951 -0.353 0.00 0.00 +0.148 C BRANCH 29 30 ATOM 30 C LIG 1 -4.062 1.410 -0.501 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -4.699 1.379 -1.749 0.00 0.00 +0.123 A ATOM 32 C LIG 1 -5.989 0.868 -1.893 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -6.668 0.403 -0.769 0.00 0.00 +0.044 A ATOM 34 CL LIG 1 -8.258 -0.234 -0.935 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -6.075 0.459 0.489 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.782 0.968 0.622 0.00 0.00 +0.010 A BRANCH 31 37 ATOM 37 O LIG 1 -4.037 1.863 -2.843 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 -4.589 1.732 -3.632 0.00 0.00 +0.292 HD ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 10