REMARK Name = BDB040385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.749 1.026 0.760 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.539 0.489 1.778 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.815 -0.024 1.503 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.699 -0.620 2.868 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.341 -0.032 0.193 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.534 0.527 -0.821 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.041 0.645 -2.473 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.259 1.040 -0.540 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.723 -0.619 -0.088 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.723 -1.674 -1.193 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.805 -2.475 -1.357 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.858 -1.750 -1.965 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.853 -2.461 -2.683 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 7.063 -1.131 -1.751 0.00 0.00 +0.219 C ATOM 15 O LIG 1 8.052 -1.423 -2.416 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 7.124 -0.153 -0.604 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.765 0.477 -0.342 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.635 1.541 1.043 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.971 0.888 0.675 0.00 0.00 +0.225 C ATOM 20 N LIG 1 -1.628 0.561 0.665 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -1.353 -0.412 0.676 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.333 2.037 0.922 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -3.838 -1.289 1.533 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.947 -0.278 0.369 0.00 0.00 +0.083 C ATOM 25 C LIG 1 -3.541 -0.983 -0.941 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 -5.396 0.210 0.203 0.00 0.00 +0.059 A ATOM 27 N LIG 1 -6.373 -0.499 0.817 0.00 0.00 -0.239 NA ATOM 28 C LIG 1 -7.640 -0.093 0.625 0.00 0.00 +0.221 A ATOM 29 N LIG 1 -8.033 0.936 -0.135 0.00 0.00 -0.244 NA ATOM 30 C LIG 1 -7.043 1.608 -0.745 0.00 0.00 +0.114 A ATOM 31 C LIG 1 -5.710 1.282 -0.621 0.00 0.00 +0.044 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5