REMARK Name = BDB006097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.716 -1.684 -1.079 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 -0.344 -1.947 0.332 0.00 0.00 +0.125 C ATOM 3 C LIG 1 1.009 -1.341 0.748 0.00 0.00 +0.102 C ATOM 4 N LIG 1 0.882 0.044 1.241 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.673 1.032 0.184 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.578 0.796 -0.665 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -0.413 -0.355 -1.648 0.00 0.00 +0.111 C ENDROOT BRANCH 1 8 ATOM 8 S LIG 1 -2.099 -2.494 -1.656 0.00 0.00 +0.061 S ATOM 9 O LIG 1 -2.132 -3.817 -1.068 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -2.161 -2.318 -3.092 0.00 0.00 -0.153 OA BRANCH 8 14 ATOM 11 C LIG 1 -5.585 -0.125 0.151 0.00 0.00 -0.045 A ATOM 12 C LIG 1 -5.013 -1.202 0.849 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.951 -1.923 0.302 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -3.439 -1.560 -0.945 0.00 0.00 +0.105 A ATOM 15 C LIG 1 -4.012 -0.510 -1.666 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -5.075 0.207 -1.115 0.00 0.00 +0.006 A BRANCH 11 18 ATOM 17 C LIG 1 -8.017 0.502 -0.068 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -6.743 0.641 0.768 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -6.391 2.115 0.986 0.00 0.00 +0.012 C ENDBRANCH 11 18 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 4 20 ATOM 20 C LIG 1 1.985 0.405 2.159 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 C LIG 1 3.357 0.426 1.480 0.00 0.00 +0.123 A ATOM 22 N LIG 1 3.826 1.623 0.983 0.00 0.00 -0.325 N ATOM 23 H LIG 1 3.264 2.458 1.083 0.00 0.00 +0.169 HD ATOM 24 C LIG 1 5.020 1.787 0.336 0.00 0.00 +0.162 A ATOM 25 C LIG 1 5.813 0.562 0.204 0.00 0.00 +0.057 A ATOM 26 C LIG 1 7.038 0.615 -0.433 0.00 0.00 +0.053 A ATOM 27 C LIG 1 7.488 1.914 -0.952 0.00 0.00 +0.273 A ATOM 28 N LIG 1 6.632 2.978 -0.754 0.00 0.00 -0.241 N ATOM 29 H LIG 1 6.930 3.883 -1.105 0.00 0.00 +0.192 HD ATOM 30 O LIG 1 8.565 2.030 -1.525 0.00 0.00 -0.266 OA ATOM 31 C LIG 1 7.795 -0.550 -0.562 0.00 0.00 +0.014 A ATOM 32 C LIG 1 7.299 -1.751 -0.044 0.00 0.00 +0.003 A ATOM 33 C LIG 1 6.053 -1.785 0.599 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.290 -0.625 0.733 0.00 0.00 +0.077 A ATOM 35 N LIG 1 5.417 2.937 -0.124 0.00 0.00 -0.153 NA ATOM 36 N LIG 1 4.034 -0.688 1.383 0.00 0.00 -0.232 NA ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5