REMARK Name = BDB000059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.456 -0.333 0.446 0.00 0.00 -0.313 N ATOM 2 H LIG 1 0.141 -0.307 -0.540 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.726 -0.367 -0.543 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.834 -0.678 0.512 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.323 -1.286 1.685 0.00 0.00 +0.047 A ATOM 6 C LIG 1 3.673 -1.625 1.831 0.00 0.00 +0.041 A ATOM 7 N LIG 1 4.182 -2.230 3.019 0.00 0.00 -0.274 N ATOM 8 C LIG 1 5.467 -2.765 3.086 0.00 0.00 +0.220 C ATOM 9 C LIG 1 6.215 -2.861 1.778 0.00 0.00 +0.101 C ATOM 10 C LIG 1 6.017 -1.619 0.940 0.00 0.00 +0.046 C ATOM 11 O LIG 1 5.964 -3.225 4.115 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 3.344 -2.299 4.208 0.00 0.00 +0.138 C ATOM 13 C LIG 1 4.551 -1.337 0.779 0.00 0.00 -0.025 A ATOM 14 C LIG 1 4.080 -0.711 -0.388 0.00 0.00 +0.018 A BRANCH 3 18 ATOM 15 C LIG 1 -0.584 1.051 -3.900 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.779 0.994 -3.313 0.00 0.00 +0.046 A ATOM 17 N LIG 1 0.976 0.228 -2.178 0.00 0.00 -0.244 NA ATOM 18 C LIG 1 2.229 0.299 -1.767 0.00 0.00 +0.110 A ATOM 19 S LIG 1 3.236 1.299 -2.746 0.00 0.00 -0.075 S ATOM 20 C LIG 1 1.907 1.644 -3.767 0.00 0.00 +0.070 A ENDBRANCH 3 18 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.228 0.645 1.200 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -1.556 0.954 0.927 0.00 0.00 +0.071 A ATOM 23 C LIG 1 -2.455 0.474 -0.127 0.00 0.00 +0.256 C ATOM 24 N LIG 1 -3.668 1.075 0.078 0.00 0.00 -0.222 N ATOM 25 C LIG 1 -3.616 1.962 1.116 0.00 0.00 +0.255 C ATOM 26 O LIG 1 -4.488 2.701 1.532 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 -2.139 -0.288 -1.020 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 -2.274 1.869 1.682 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -1.728 2.529 2.763 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -0.404 2.231 3.080 0.00 0.00 +0.003 A ATOM 31 C LIG 1 0.330 1.297 2.314 0.00 0.00 +0.024 A BRANCH 24 32 ATOM 32 C LIG 1 -4.809 0.970 -0.817 0.00 0.00 +0.171 C ATOM 33 C LIG 1 -4.526 1.756 -2.102 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -3.705 2.668 -2.184 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 -5.308 1.425 -3.186 0.00 0.00 -0.255 N ATOM 36 H LIG 1 -5.134 1.950 -4.032 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 -6.178 0.370 -3.307 0.00 0.00 +0.219 C ATOM 38 O LIG 1 -6.751 0.142 -4.368 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 -6.431 -0.445 -2.060 0.00 0.00 +0.098 C ATOM 40 C LIG 1 -5.209 -0.464 -1.155 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 1 21 TORSDOF 4