REMARK Name = BDB043539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.387 -0.126 -0.722 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.097 0.616 0.464 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.633 0.914 0.435 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.396 -0.362 0.026 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.879 -1.044 -1.254 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.208 -0.216 -2.514 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.350 -1.197 -1.227 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.204 -2.177 -1.728 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.228 -0.083 1.801 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.221 -1.477 1.976 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.446 -2.045 3.235 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.676 -1.227 4.336 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.964 -1.930 5.879 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.683 0.155 4.192 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.460 0.722 2.934 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.126 2.167 -0.293 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.472 2.556 -0.134 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.975 3.697 -0.763 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.626 4.133 -0.550 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.149 4.485 -1.554 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.812 4.129 -1.709 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.308 2.986 -1.079 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.793 0.015 -1.197 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.015 1.377 -1.813 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.465 1.693 -3.187 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.944 1.533 -2.995 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.896 -0.522 -0.278 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.894 0.705 0.548 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.017 1.560 1.327 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.767 1.300 -0.450 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 4.142 -0.860 2.826 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.971 -0.214 1.712 0.00 0.00 +0.080 C ATOM 33 C LIG 1 5.767 -1.292 0.965 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.952 0.791 2.343 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.487 -2.474 -1.385 0.00 0.00 +0.071 C BRANCH 35 36 ATOM 36 C LIG 1 -3.994 -2.556 -1.318 0.00 0.00 +0.042 A ATOM 37 N LIG 1 -4.684 -2.134 -2.403 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 -6.032 -2.195 -2.349 0.00 0.00 +0.111 A ATOM 39 C LIG 1 -6.739 -2.662 -1.256 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.019 -3.097 -0.150 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -4.628 -3.046 -0.178 0.00 0.00 +0.023 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9