REMARK Name = BDB044978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.006 -0.189 -0.636 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.904 -0.014 0.531 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.278 0.567 0.083 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.167 1.653 -1.006 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.742 2.125 -1.347 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.163 3.098 -0.306 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.188 0.902 -1.489 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.080 0.911 -2.336 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.115 -1.257 1.405 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.826 -2.382 0.946 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.012 -3.495 1.770 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.493 -3.494 3.062 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.718 -4.867 4.074 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.789 -2.392 3.538 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.601 -1.278 2.715 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.148 1.019 1.255 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.337 0.327 1.543 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.138 0.708 2.621 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.584 -0.162 2.958 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.774 1.783 3.426 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.600 2.481 3.150 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.793 2.101 2.074 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.995 -1.316 -0.682 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 1.126 -2.127 -2.053 0.00 0.00 -0.018 C ATOM 25 C LIG 1 2.349 -1.770 -2.914 0.00 0.00 +0.012 C ATOM 26 C LIG 1 1.282 -3.640 -1.711 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -0.152 -2.015 -2.913 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.283 -1.137 0.147 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 3.245 0.345 -0.066 0.00 0.00 +0.033 S ATOM 30 O LIG 1 3.937 0.355 -1.335 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.460 1.470 0.399 0.00 0.00 -0.158 OA BRANCH 29 33 ATOM 32 C LIG 1 5.512 -0.887 0.765 0.00 0.00 +0.131 C ATOM 33 N LIG 1 4.463 0.094 1.133 0.00 0.00 -0.187 NA ATOM 34 C LIG 1 5.065 1.360 1.619 0.00 0.00 +0.131 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.729 2.834 -2.739 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.581 4.075 -2.886 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.376 4.504 -2.068 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.384 4.684 -4.080 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.713 4.244 -4.638 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10