REMARK Name = BDB043540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.662 0.207 0.559 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.767 -1.256 0.266 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.883 -1.678 -0.736 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.119 -0.795 -0.576 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.770 0.695 -0.737 0.00 0.00 +0.049 C ATOM 6 C LIG 1 -4.081 1.487 -0.538 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.766 1.060 0.362 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.895 2.116 0.983 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.557 -1.867 -0.197 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.117 -2.945 0.510 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.318 -3.524 0.092 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.965 -3.037 -1.041 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 4.449 -3.742 -1.548 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 2.419 -1.980 -1.764 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.219 -1.399 -1.346 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.251 -3.157 -0.614 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.867 -3.677 0.536 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.172 -5.037 0.622 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.920 -5.653 2.044 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.870 -5.898 -0.428 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.258 -5.396 -1.575 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.950 -4.037 -1.667 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.307 0.671 1.621 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.112 -0.125 2.896 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.196 -0.073 3.654 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.025 0.581 4.229 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.759 0.669 1.134 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 2.821 1.702 2.133 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.039 1.018 3.395 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.279 3.048 2.115 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 4.280 2.432 -0.111 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.429 1.746 1.254 0.00 0.00 +0.080 C ATOM 33 C LIG 1 5.415 2.555 2.114 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.975 0.324 1.065 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 -2.155 0.987 -2.136 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 -2.078 2.434 -2.570 0.00 0.00 -0.046 A ATOM 37 C LIG 1 -2.967 2.929 -3.536 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -2.900 4.262 -3.946 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.945 5.114 -3.396 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.056 4.634 -2.438 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.119 3.301 -2.029 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9