REMARK Name = BDB004984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.263 1.118 2.742 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.523 1.855 1.811 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.413 2.828 2.209 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.614 3.062 3.574 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.115 2.345 4.519 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.042 1.385 4.104 0.00 0.00 +0.023 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.206 0.130 2.402 0.00 0.00 -0.294 N ATOM 8 H LIG 1 2.647 -0.310 3.199 0.00 0.00 +0.154 HD BRANCH 7 11 ATOM 9 C LIG 1 3.712 -1.584 -0.586 0.00 0.00 +0.117 A ATOM 10 S LIG 1 3.774 -1.585 1.123 0.00 0.00 -0.046 S ATOM 11 C LIG 1 2.588 -0.324 1.185 0.00 0.00 +0.163 A ATOM 12 N LIG 1 2.171 0.072 0.003 0.00 0.00 -0.232 NA ATOM 13 C LIG 1 2.804 -0.633 -1.000 0.00 0.00 +0.135 A BRANCH 9 14 ATOM 14 C LIG 1 4.499 -2.452 -1.428 0.00 0.00 +0.347 C ATOM 15 O LIG 1 4.458 -2.451 -2.652 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 O LIG 1 5.298 -3.275 -0.688 0.00 0.00 -0.461 OA BRANCH 16 18 ATOM 17 C LIG 1 7.433 -3.513 -1.803 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.125 -4.184 -1.428 0.00 0.00 +0.229 C ENDBRANCH 16 18 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 C LIG 1 -1.221 3.579 1.173 0.00 0.00 +0.138 C BRANCH 19 20 ATOM 20 N LIG 1 -2.513 2.929 0.952 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.830 2.487 1.810 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.571 1.971 -0.084 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -3.764 1.244 -0.290 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -3.748 0.280 -1.319 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -4.924 -0.471 -1.528 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.079 -0.258 -0.750 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -6.090 0.704 0.247 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -2.637 0.098 -2.067 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -1.575 0.870 -1.810 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -4.942 1.449 0.473 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -1.499 1.807 -0.869 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -5.044 -1.534 -2.576 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -6.092 -2.146 -2.754 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -3.953 -1.818 -3.342 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -4.031 -2.513 -4.071 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -3.089 -1.295 -3.230 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 9