REMARK Name = BDB031420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.408 0.553 -0.988 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.304 1.403 -1.163 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.034 0.875 -0.995 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.264 1.536 -1.166 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.243 0.616 -0.840 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.684 -0.706 -0.578 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.398 2.678 -1.561 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.804 -0.454 -0.657 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.872 -1.318 -0.488 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.166 -0.807 -0.645 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.112 -1.729 -1.652 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.936 -1.459 -3.026 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.317 -2.387 -4.000 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.880 -3.600 -3.618 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.347 -4.742 -4.817 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.066 -3.894 -2.271 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.685 -2.966 -1.296 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.013 2.351 -1.912 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.850 1.041 -1.131 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.499 1.185 0.250 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.595 0.052 -1.855 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.068 -0.184 -2.638 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.062 -1.191 0.713 0.00 0.00 -0.344 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.972 -0.332 1.849 0.00 0.00 +0.124 C ATOM 25 C LIG 1 0.301 -0.566 2.654 0.00 0.00 +0.063 C ATOM 26 C LIG 1 0.070 -1.921 3.309 0.00 0.00 +0.117 C ATOM 27 C LIG 1 -1.434 -1.996 3.568 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -2.041 -0.792 2.844 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 29 O LIG 1 0.796 -2.032 4.521 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 1.741 -1.949 4.305 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -2.664 0.846 -1.057 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -3.304 1.744 -0.018 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -3.987 1.141 0.991 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -4.557 1.939 1.927 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.478 3.321 1.914 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -5.223 4.262 3.140 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.780 3.929 0.880 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.187 3.132 -0.100 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8