REMARK Name = BDB004446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.874 -1.787 -1.456 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.685 -1.938 -1.252 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.958 -1.617 -0.123 0.00 0.00 -0.257 N ATOM 4 C LIG 1 0.512 -1.823 -0.300 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.478 -2.528 -1.647 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.570 -3.136 -2.329 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.312 -3.716 -3.576 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.980 -3.699 -4.128 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.037 -3.112 -3.433 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.756 -2.545 -2.203 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.045 -2.655 0.866 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.226 -4.035 0.967 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.258 -4.791 2.040 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.007 -4.177 3.038 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.602 -5.105 4.358 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.269 -2.812 2.977 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.785 -2.058 1.904 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 2.545 -0.911 1.004 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.306 0.582 0.970 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.443 1.184 1.900 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.146 2.545 1.815 0.00 0.00 +0.033 A ATOM 22 C LIG 1 1.728 3.312 0.799 0.00 0.00 +0.126 A ATOM 23 C LIG 1 2.617 2.736 -0.115 0.00 0.00 +0.033 A ATOM 24 C LIG 1 2.902 1.373 -0.026 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 1.389 4.732 0.682 0.00 0.00 +0.056 N ATOM 26 O LIG 1 2.103 5.439 -0.042 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 0.400 5.146 1.310 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.044 -0.513 -0.371 0.00 0.00 -0.343 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.331 -0.356 -0.941 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 C LIG 1 -1.796 1.040 -0.607 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -1.331 2.134 -1.349 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.745 3.432 -1.039 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.607 3.667 0.040 0.00 0.00 -0.022 A ATOM 34 C LIG 1 -3.068 2.573 0.784 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.663 1.273 0.467 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -3.097 5.058 0.355 0.00 0.00 +0.191 C BRANCH 36 37 ATOM 37 O LIG 1 -2.079 6.032 0.180 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -1.294 5.722 0.676 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9