REMARK Name = BDB059040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.207 -0.563 -0.323 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.618 -0.333 -1.219 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.191 -0.724 0.640 0.00 0.00 +0.221 A ATOM 4 N LIG 1 2.445 -0.486 0.223 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 3.470 -0.629 1.092 0.00 0.00 +0.141 A ATOM 6 C LIG 1 3.239 -1.011 2.407 0.00 0.00 +0.072 A ATOM 7 I LIG 1 4.717 -1.258 3.841 0.00 0.00 -0.039 I ATOM 8 C LIG 1 1.925 -1.228 2.750 0.00 0.00 +0.132 A ATOM 9 N LIG 1 0.901 -1.091 1.890 0.00 0.00 -0.222 NA BRANCH 5 10 ATOM 10 N LIG 1 4.802 -0.373 0.655 0.00 0.00 -0.297 N ATOM 11 H LIG 1 5.377 -1.172 0.956 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 5.237 0.148 -0.590 0.00 0.00 +0.058 A ATOM 13 C LIG 1 6.511 -0.132 -1.128 0.00 0.00 +0.110 A ATOM 14 C LIG 1 6.909 0.387 -2.374 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.081 1.265 -3.064 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.859 1.626 -2.513 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.452 1.081 -1.290 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 7.667 -1.207 -0.300 0.00 0.00 +0.001 S ATOM 19 O LIG 1 6.915 -1.981 0.675 0.00 0.00 -0.169 OA ATOM 20 O LIG 1 8.421 -1.901 -1.328 0.00 0.00 -0.169 OA BRANCH 18 21 ATOM 21 C LIG 1 8.791 -0.134 0.598 0.00 0.00 +0.130 C ATOM 22 C LIG 1 8.073 0.745 1.614 0.00 0.00 +0.032 C ATOM 23 C LIG 1 9.666 0.707 -0.326 0.00 0.00 +0.032 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 28 ATOM 24 C LIG 1 -3.344 -1.188 0.677 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -3.999 -0.980 -0.560 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -3.238 -0.648 -1.689 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -1.849 -0.517 -1.591 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -1.191 -0.718 -0.353 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -1.958 -1.053 0.772 0.00 0.00 +0.052 A BRANCH 24 31 ATOM 30 C LIG 1 -3.863 -1.792 3.056 0.00 0.00 +0.241 C ATOM 31 N LIG 1 -4.192 -1.518 1.756 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -5.162 -1.582 1.464 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.744 -1.855 3.549 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.275 -1.622 3.779 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -5.031 -2.095 3.933 0.00 0.00 +0.060 C ENDBRANCH 30 35 ENDBRANCH 24 31 BRANCH 25 36 ATOM 36 N LIG 1 -5.421 -1.119 -0.602 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -5.796 -2.300 -1.392 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -6.120 0.123 -1.022 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -5.987 1.247 0.034 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -6.833 2.429 -0.243 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 -6.345 3.180 -1.402 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.853 3.306 0.933 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 25 36 BRANCH 27 43 ATOM 43 O LIG 1 -1.018 -0.189 -2.642 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.612 -0.054 -3.926 0.00 0.00 +0.277 C ENDBRANCH 27 43 ENDBRANCH 1 28 TORSDOF 13