REMARK Name = BDB001433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.636 -1.033 -0.281 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.188 -1.618 0.911 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.443 -1.893 2.075 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.062 -2.455 3.213 0.00 0.00 +0.029 A ATOM 5 C LIG 1 2.420 -2.747 3.210 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.169 -2.510 2.068 0.00 0.00 +0.016 A ATOM 7 I LIG 1 3.317 -3.554 4.896 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -1.028 -1.758 2.189 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -1.644 -2.669 2.741 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.650 -0.620 1.718 0.00 0.00 -0.277 N ATOM 11 C LIG 1 -0.933 0.458 1.035 0.00 0.00 +0.193 C ATOM 12 C LIG 1 2.555 -1.964 0.934 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.421 -0.116 -0.296 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -0.920 0.270 -1.361 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.083 1.218 1.892 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.063 1.299 3.290 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.854 2.008 4.070 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.917 2.668 3.461 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.047 3.539 4.421 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.061 2.636 2.078 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.143 1.926 1.298 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 1.190 -1.428 -1.588 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 C LIG 1 2.269 -0.488 -2.153 0.00 0.00 +0.035 C BRANCH 23 24 ATOM 24 C LIG 1 1.709 0.767 -2.835 0.00 0.00 +0.085 C BRANCH 24 26 ATOM 25 C LIG 1 2.212 2.952 -3.708 0.00 0.00 +0.104 C ATOM 26 N LIG 1 2.774 1.639 -3.371 0.00 0.00 -0.308 NA ATOM 27 C LIG 1 3.404 1.065 -4.564 0.00 0.00 +0.104 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 28 ATOM 28 C LIG 1 -3.109 -0.523 1.788 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 -3.772 -0.748 0.446 0.00 0.00 -0.009 A ATOM 30 C LIG 1 -4.440 0.270 -0.263 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -4.872 0.008 -1.572 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -4.756 -1.267 -2.125 0.00 0.00 +0.043 A ATOM 33 CL LIG 1 -5.334 -1.566 -3.719 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -4.177 -2.298 -1.398 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.680 -2.037 -0.123 0.00 0.00 +0.008 A BRANCH 30 36 ATOM 36 N LIG 1 -4.510 1.592 0.208 0.00 0.00 -0.358 N ATOM 37 H LIG 1 -4.639 1.677 1.210 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 -5.186 2.164 -0.292 0.00 0.00 +0.142 HD ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 8