REMARK Name = BDB033460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.433 0.667 2.947 0.00 0.00 +0.096 S ATOM 2 O LIG 1 0.295 1.700 3.657 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -0.584 -0.657 3.514 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.430 0.486 1.397 0.00 0.00 +0.236 A ATOM 5 S LIG 1 1.756 -0.592 1.354 0.00 0.00 -0.042 S ATOM 6 C LIG 1 2.043 -0.145 -0.275 0.00 0.00 +0.095 A ATOM 7 C LIG 1 1.092 0.768 -0.682 0.00 0.00 +0.133 A ATOM 8 N LIG 1 0.175 1.155 0.281 0.00 0.00 -0.228 NA BRANCH 6 9 ATOM 9 C LIG 1 3.122 -0.756 -1.019 0.00 0.00 +0.255 C ATOM 10 N LIG 1 4.080 0.084 -1.590 0.00 0.00 -0.293 N ATOM 11 C LIG 1 4.108 1.549 -1.486 0.00 0.00 +0.136 C ATOM 12 C LIG 1 5.542 2.090 -1.478 0.00 0.00 +0.179 C ATOM 13 O LIG 1 6.291 1.590 -2.592 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 6.377 0.159 -2.530 0.00 0.00 +0.179 C ATOM 15 C LIG 1 4.986 -0.475 -2.599 0.00 0.00 +0.136 C ATOM 16 O LIG 1 3.193 -1.977 -1.151 0.00 0.00 -0.269 OA ENDBRANCH 6 9 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 -1.986 1.321 2.656 0.00 0.00 -0.212 N ATOM 18 H LIG 1 -2.268 1.796 3.515 0.00 0.00 +0.174 HD BRANCH 17 26 ATOM 19 C LIG 1 -5.934 -2.475 0.806 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.897 -1.469 1.233 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -4.127 -0.707 0.313 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -3.182 0.200 0.809 0.00 0.00 +0.071 A ATOM 23 N LIG 1 -2.580 0.801 -0.275 0.00 0.00 -0.358 N ATOM 24 H LIG 1 -1.822 1.472 -0.197 0.00 0.00 +0.165 HD ATOM 25 C LIG 1 -3.098 0.312 -1.442 0.00 0.00 +0.102 A ATOM 26 C LIG 1 -2.972 0.404 2.176 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -3.721 -0.360 3.072 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -4.060 -0.619 -1.114 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -4.665 -1.275 2.610 0.00 0.00 +0.006 A BRANCH 28 30 ATOM 30 C LIG 1 -4.828 -1.350 -2.074 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -5.452 -1.940 -2.855 0.00 0.00 -0.191 NA ENDBRANCH 28 30 ENDBRANCH 17 26 ENDBRANCH 1 17 TORSDOF 5