REMARK Name = BDB054025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.564 -1.137 1.421 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -1.900 -0.795 1.501 0.00 0.00 -0.260 N ATOM 3 N LIG 1 -2.640 -1.357 0.520 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -1.761 -2.053 -0.194 0.00 0.00 +0.234 A ATOM 5 C LIG 1 -0.463 -1.971 0.323 0.00 0.00 +0.091 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.507 -0.695 2.365 0.00 0.00 +0.064 C BRANCH 6 7 ATOM 7 C LIG 1 1.225 0.560 1.879 0.00 0.00 +0.103 C BRANCH 7 10 ATOM 8 N LIG 1 1.842 0.332 -0.489 0.00 0.00 -0.190 N ATOM 9 H LIG 1 0.882 0.586 -0.712 0.00 0.00 +0.176 HD ATOM 10 C LIG 1 2.268 0.220 0.842 0.00 0.00 +0.232 C ATOM 11 O LIG 1 3.404 -0.112 1.150 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 S LIG 1 2.633 -0.341 -1.783 0.00 0.00 +0.045 S ATOM 13 O LIG 1 1.804 -0.020 -2.926 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 2.952 -1.713 -1.461 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 4.134 0.634 -1.892 0.00 0.00 +0.188 C BRANCH 15 17 ATOM 16 C LIG 1 6.233 1.056 -3.210 0.00 0.00 +0.005 C ATOM 17 C LIG 1 4.956 0.238 -3.113 0.00 0.00 +0.021 C ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 18 ATOM 18 C LIG 1 -2.605 -0.049 2.544 0.00 0.00 +0.180 C BRANCH 18 19 ATOM 19 C LIG 1 -2.171 1.393 2.683 0.00 0.00 -0.008 A ATOM 20 C LIG 1 -2.376 2.360 1.682 0.00 0.00 +0.047 A ATOM 21 CL LIG 1 -3.166 1.992 0.194 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -1.953 3.681 1.865 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -1.335 4.053 3.054 0.00 0.00 +0.042 A ATOM 24 CL LIG 1 -0.810 5.675 3.275 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -1.143 3.121 4.069 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.564 1.802 3.887 0.00 0.00 +0.008 A ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 27 ATOM 27 O LIG 1 -2.123 -2.767 -1.280 0.00 0.00 -0.473 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.481 -2.618 -1.708 0.00 0.00 +0.169 C ATOM 29 C LIG 1 -3.826 -3.876 -2.503 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -3.620 -1.387 -2.601 0.00 0.00 +0.051 C ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 10