REMARK Name = BDB013366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.454 0.726 -0.202 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.360 -0.479 0.118 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.900 -0.305 0.003 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.341 1.085 0.470 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.566 2.218 -0.227 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -0.067 2.000 0.038 0.00 0.00 +0.223 C ATOM 7 O LIG 1 0.644 2.939 0.391 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.059 -1.700 -0.708 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.295 -2.932 -0.074 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.662 -4.055 -0.819 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.795 -3.956 -2.202 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.249 -5.340 -3.117 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.560 -2.745 -2.848 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.189 -1.623 -2.106 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.669 -1.395 0.751 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.406 -2.345 0.023 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.097 -3.362 0.682 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.988 -4.518 -0.229 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.068 -3.451 2.071 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.341 -2.517 2.806 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.645 -1.497 2.152 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.986 3.578 0.420 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.452 3.971 0.272 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.953 0.568 -0.146 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 3.108 2.579 -1.400 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.634 1.134 -1.419 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.551 0.993 1.201 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 4.094 0.187 1.602 0.00 0.00 -0.030 S ATOM 29 O LIG 1 4.992 0.290 0.470 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.495 0.679 2.907 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 3.658 -1.536 1.804 0.00 0.00 +0.162 C ATOM 32 C LIG 1 4.825 -2.347 2.336 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 33 ATOM 33 C LIG 1 -1.806 2.215 -1.755 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.979 3.218 -2.513 0.00 0.00 +0.306 C ATOM 35 O LIG 1 0.082 2.989 -3.069 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.536 4.439 -2.559 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.883 4.983 -3.049 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11