REMARK Name = BDB011446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.647 -0.540 0.345 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -2.209 -1.976 0.418 0.00 0.00 +0.143 C ATOM 3 C LIG 1 -3.280 -2.212 -0.683 0.00 0.00 +0.059 C ATOM 4 O LIG 1 -1.249 -3.016 0.104 0.00 0.00 -0.481 OA ATOM 5 C LIG 1 0.063 -2.830 0.434 0.00 0.00 +0.143 A ATOM 6 C LIG 1 0.892 -1.817 -0.082 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.240 -1.828 0.317 0.00 0.00 +0.027 A ATOM 8 C LIG 1 2.761 -2.833 1.139 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.945 -3.867 1.571 0.00 0.00 +0.004 A ATOM 10 N LIG 1 0.417 -0.828 -1.013 0.00 0.00 -0.262 N ATOM 11 C LIG 1 0.601 -3.869 1.209 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.903 -0.375 -0.989 0.00 0.00 +0.244 C ATOM 13 O LIG 1 -1.453 0.164 -1.957 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -2.337 1.801 0.761 0.00 0.00 +0.230 C ATOM 15 N LIG 1 -2.671 0.505 0.427 0.00 0.00 -0.299 N ATOM 16 H LIG 1 -3.502 0.441 -0.145 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -1.228 2.120 1.170 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -3.470 2.814 0.471 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -3.174 4.188 1.060 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 -4.948 2.102 2.296 0.00 0.00 +0.101 C ATOM 21 N LIG 1 -4.795 2.265 0.850 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 -5.503 2.922 0.531 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 2 23 ATOM 23 C LIG 1 -2.904 -2.324 1.776 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 S LIG 1 -2.461 -1.445 3.329 0.00 0.00 -0.160 S ATOM 25 C LIG 1 -0.920 -2.269 3.760 0.00 0.00 +0.084 C ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 10 26 ATOM 26 C LIG 1 1.192 -0.570 -2.245 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 2.488 0.225 -2.115 0.00 0.00 +0.020 A ATOM 28 C LIG 1 2.509 1.565 -1.612 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.755 2.233 -1.489 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.824 3.541 -0.979 0.00 0.00 +0.023 A ATOM 31 C LIG 1 2.670 4.209 -0.585 0.00 0.00 +0.018 A ATOM 32 C LIG 1 1.436 3.595 -0.712 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 2.786 5.963 0.105 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 4.931 1.595 -1.887 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.906 0.306 -2.413 0.00 0.00 +0.046 A ATOM 36 C LIG 1 1.361 2.296 -1.226 0.00 0.00 +0.010 A ATOM 37 C LIG 1 3.700 -0.384 -2.529 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 3.606 -1.661 -3.026 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 4.815 -2.371 -3.267 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 8