REMARK Name = BDB032918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.467 0.521 0.108 0.00 0.00 +0.145 A ATOM 2 C LIG 1 1.004 0.152 1.346 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.120 -0.102 2.397 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -1.264 -0.040 2.190 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -1.810 0.254 0.931 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -0.921 0.563 -0.101 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.466 0.021 1.618 0.00 0.00 +0.253 C ATOM 8 N LIG 1 3.225 -0.374 0.540 0.00 0.00 -0.261 N ATOM 9 H LIG 1 2.785 -0.579 -0.345 0.00 0.00 +0.157 HD ATOM 10 O LIG 1 2.868 0.224 2.757 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.579 -0.541 0.611 0.00 0.00 +0.167 A ATOM 12 S LIG 1 5.287 -1.056 -0.859 0.00 0.00 -0.028 S ATOM 13 C LIG 1 6.805 -1.043 -0.091 0.00 0.00 +0.185 A ATOM 14 C LIG 1 6.688 -0.651 1.221 0.00 0.00 +0.153 A ATOM 15 N LIG 1 5.395 -0.359 1.618 0.00 0.00 -0.231 NA BRANCH 13 16 ATOM 16 N LIG 1 8.002 -1.403 -0.779 0.00 0.00 +0.065 N ATOM 17 O LIG 1 7.915 -1.711 -1.975 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 9.047 -1.374 -0.118 0.00 0.00 -0.126 OA ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 5 19 ATOM 19 N LIG 1 -3.193 0.347 0.819 0.00 0.00 -0.341 N ATOM 20 H LIG 1 -3.692 -0.186 1.533 0.00 0.00 +0.146 HD BRANCH 19 21 ATOM 21 C LIG 1 -3.904 0.355 -0.463 0.00 0.00 +0.075 C ATOM 22 C LIG 1 -3.887 -1.029 -1.109 0.00 0.00 +0.050 C ATOM 23 C LIG 1 -4.658 -2.053 -0.277 0.00 0.00 +0.161 C ATOM 24 O LIG 1 -5.643 -1.463 0.574 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -6.311 -0.370 -0.045 0.00 0.00 +0.161 C ATOM 26 C LIG 1 -5.355 0.806 -0.223 0.00 0.00 +0.050 C ENDBRANCH 19 21 ENDBRANCH 5 19 BRANCH 1 27 ATOM 27 O LIG 1 1.300 0.822 -0.979 0.00 0.00 -0.425 OA BRANCH 27 29 ATOM 28 C LIG 1 2.392 2.405 -2.333 0.00 0.00 +0.136 C ATOM 29 C LIG 1 1.472 2.193 -1.168 0.00 0.00 +0.309 C ATOM 30 O LIG 1 0.975 3.091 -0.506 0.00 0.00 -0.251 OA ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 7