REMARK Name = BDB055979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.064 -2.084 -0.625 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.679 -1.911 -1.914 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.067 -2.370 -2.530 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.697 -3.314 0.053 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.245 -3.353 0.037 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.802 -2.030 0.578 0.00 0.00 +0.217 C ATOM 7 N LIG 1 -2.966 -1.070 -0.400 0.00 0.00 -0.309 N ATOM 8 H LIG 1 -2.415 -1.232 -1.245 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.041 -1.853 1.767 0.00 0.00 -0.275 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.373 0.315 -0.146 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -4.763 0.392 0.539 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -5.188 1.856 0.741 0.00 0.00 -0.006 C ATOM 13 C LIG 1 -4.141 2.569 1.612 0.00 0.00 +0.038 C ATOM 14 C LIG 1 -2.767 2.531 0.919 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -2.866 3.225 -0.449 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.905 2.510 -1.324 0.00 0.00 -0.006 C ATOM 17 C LIG 1 -5.273 2.554 -0.626 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -2.338 1.068 0.722 0.00 0.00 +0.060 C ATOM 19 C LIG 1 -3.479 1.046 -1.512 0.00 0.00 +0.029 C BRANCH 14 20 ATOM 20 O LIG 1 -1.798 3.199 1.718 0.00 0.00 -0.388 OA ATOM 21 H LIG 1 -2.137 4.088 1.921 0.00 0.00 +0.210 HD ENDBRANCH 14 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 22 C LIG 1 -2.197 -5.895 0.449 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -2.819 -4.552 0.848 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.343 -4.649 0.671 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 1.474 -2.221 -0.804 0.00 0.00 +0.094 C BRANCH 25 26 ATOM 26 N LIG 1 1.754 -3.164 -1.920 0.00 0.00 -0.324 NA ATOM 27 H LIG 1 1.495 -4.108 -1.628 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 2.765 -3.205 -2.066 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 2.144 -0.846 -1.127 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 N LIG 1 1.948 0.240 -0.149 0.00 0.00 -0.286 NA ATOM 31 C LIG 1 2.435 1.597 -0.570 0.00 0.00 +0.033 C ATOM 32 C LIG 1 1.176 2.480 -0.672 0.00 0.00 +0.029 C ATOM 33 C LIG 1 3.152 1.652 -1.943 0.00 0.00 +0.029 C ATOM 34 C LIG 1 3.401 2.256 0.482 0.00 0.00 +0.135 C ATOM 35 N LIG 1 4.408 1.304 0.953 0.00 0.00 -0.267 N ATOM 36 C LIG 1 3.947 0.027 1.310 0.00 0.00 +0.234 C ATOM 37 O LIG 1 4.638 -0.911 1.704 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 2.425 -0.104 1.208 0.00 0.00 +0.181 C BRANCH 35 39 ATOM 39 C LIG 1 5.795 1.656 0.968 0.00 0.00 +0.055 A ATOM 40 C LIG 1 6.283 2.916 1.375 0.00 0.00 +0.062 A ATOM 41 CL LIG 1 5.292 4.131 2.115 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 7.653 3.210 1.305 0.00 0.00 +0.022 A ATOM 43 C LIG 1 8.559 2.259 0.844 0.00 0.00 +0.002 A ATOM 44 C LIG 1 8.101 1.004 0.464 0.00 0.00 +0.002 A ATOM 45 C LIG 1 6.736 0.707 0.530 0.00 0.00 +0.025 A ENDBRANCH 35 39 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12