REMARK Name = BDB054638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.942 1.082 -0.452 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -2.208 0.924 -0.029 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -2.966 2.019 0.199 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -2.458 3.296 -0.012 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 -3.363 4.733 0.255 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 -1.159 3.364 -0.451 0.00 0.00 +0.137 A ATOM 7 N LIG 1 -0.389 2.281 -0.676 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.241 -0.104 -0.643 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -0.832 -0.879 -0.377 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 3.681 -1.185 -1.837 0.00 0.00 -0.033 A ATOM 11 C LIG 1 3.314 0.163 -1.784 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.023 0.538 -1.390 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.064 -0.415 -1.037 0.00 0.00 +0.034 A ATOM 14 C LIG 1 1.441 -1.766 -1.099 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.728 -2.149 -1.493 0.00 0.00 +0.007 A BRANCH 10 16 ATOM 16 C LIG 1 5.072 -1.595 -2.271 0.00 0.00 +0.119 C BRANCH 16 21 ATOM 17 C LIG 1 9.553 -2.783 0.563 0.00 0.00 +0.105 C ATOM 18 N LIG 1 8.535 -1.890 0.017 0.00 0.00 -0.303 NA ATOM 19 C LIG 1 7.270 -2.028 0.770 0.00 0.00 +0.099 C ATOM 20 C LIG 1 6.049 -1.542 -0.039 0.00 0.00 +0.100 C ATOM 21 N LIG 1 5.801 -2.363 -1.249 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 7.062 -2.916 -1.783 0.00 0.00 +0.100 C ATOM 23 C LIG 1 8.328 -2.104 -1.428 0.00 0.00 +0.099 C ENDBRANCH 16 21 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 N LIG 1 -4.313 1.885 0.635 0.00 0.00 -0.297 N ATOM 25 H LIG 1 -4.468 2.572 1.382 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -5.113 0.728 0.799 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -6.259 0.722 1.622 0.00 0.00 +0.127 A ATOM 28 C LIG 1 -7.055 -0.429 1.771 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -6.759 -1.577 1.045 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.678 -1.575 0.172 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.877 -0.434 0.045 0.00 0.00 +0.025 A BRANCH 27 32 ATOM 32 S LIG 1 -6.718 2.163 2.560 0.00 0.00 +0.062 S ATOM 33 O LIG 1 -7.685 1.783 3.569 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -5.489 2.842 2.925 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 -7.522 3.142 1.411 0.00 0.00 -0.183 NA ATOM 36 C LIG 1 -7.707 4.538 1.871 0.00 0.00 +0.131 C ATOM 37 C LIG 1 -8.778 2.581 0.866 0.00 0.00 +0.131 C ENDBRANCH 32 35 ENDBRANCH 27 32 ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 8