REMARK Name = BDB031435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.261 -0.195 0.078 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.319 1.188 -0.435 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.874 1.610 -0.990 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.145 2.708 -1.439 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.785 0.471 -0.986 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -3.070 0.398 -1.501 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.744 -0.832 -1.444 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -3.060 -1.945 -0.886 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.759 -1.842 -0.376 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.124 -0.611 -0.418 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.254 -0.324 1.618 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.488 -1.563 2.248 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.445 -1.697 3.640 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.134 -0.598 4.432 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.084 -0.758 6.143 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.159 0.625 3.841 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.117 0.753 2.448 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 -5.157 -1.020 -1.994 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -5.113 -1.771 -3.329 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -5.960 0.277 -2.162 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -5.902 -1.827 -1.071 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.725 -1.477 -0.180 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 1.163 -1.018 -0.667 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 2.496 -1.176 -0.192 0.00 0.00 +0.168 C BRANCH 24 26 ATOM 25 C LIG 1 3.407 -0.845 -2.541 0.00 0.00 +0.012 C ATOM 26 C LIG 1 3.368 -1.761 -1.313 0.00 0.00 +0.037 C BRANCH 26 27 ATOM 27 C LIG 1 4.779 -2.035 -0.786 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 O LIG 1 5.546 -2.708 -1.776 0.00 0.00 -0.395 OA ATOM 29 H LIG 1 6.436 -2.844 -1.407 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 1.521 1.995 -0.570 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 1.974 2.652 0.712 0.00 0.00 +0.059 A ATOM 32 N LIG 1 2.936 2.023 1.438 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 3.301 2.598 2.611 0.00 0.00 +0.131 A ATOM 34 C LIG 1 2.756 3.776 3.097 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 3.269 4.432 4.596 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 1.778 4.410 2.343 0.00 0.00 +0.023 A ATOM 37 C LIG 1 1.378 3.843 1.134 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10