REMARK Name = BDB033268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.537 -0.054 -1.078 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.815 -0.764 -0.005 0.00 0.00 +0.085 C ATOM 3 C LIG 1 1.390 -2.163 -0.456 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.513 -2.055 -1.698 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.951 -1.631 -1.422 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.335 -2.623 -2.376 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.125 -3.376 -2.195 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.242 -1.279 -2.798 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.676 0.085 -2.267 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.595 -3.180 -2.639 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.791 -2.573 -2.258 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.958 -3.223 -2.608 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.000 -4.359 -3.328 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.803 -4.867 -3.652 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.607 -4.335 -3.342 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.866 -1.472 -1.457 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.954 -0.218 -2.030 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -3.879 0.874 -1.138 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -3.859 2.188 -1.606 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -3.997 2.411 -2.966 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -3.997 3.671 -3.427 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.117 1.351 -3.861 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.092 0.032 -3.397 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -3.604 0.626 0.283 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -4.641 0.418 1.198 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -2.409 0.568 0.562 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.092 0.655 0.963 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.707 -0.202 -0.142 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.439 2.133 0.799 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -4.272 -0.048 2.558 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -3.496 1.000 3.355 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -3.548 -1.395 2.538 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.983 1.282 -0.626 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.302 0.574 2.063 0.00 0.00 +0.103 C ATOM 35 C LIG 1 4.861 0.093 2.280 0.00 0.00 +0.180 C ATOM 36 O LIG 1 3.914 0.940 1.620 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.247 1.300 0.272 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.404 0.489 -0.319 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.647 0.572 0.566 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 6.434 1.978 2.561 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 5.556 2.492 2.424 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 6.899 2.195 4.151 0.00 0.00 +0.095 S ATOM 43 O LIG 1 6.684 3.582 4.464 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 6.348 1.123 4.939 0.00 0.00 -0.141 OA BRANCH 42 46 ATOM 45 C LIG 1 9.317 2.812 3.175 0.00 0.00 +0.129 C ATOM 46 N LIG 1 8.530 1.905 4.003 0.00 0.00 -0.183 NA ATOM 47 H LIG 1 8.727 0.910 3.896 0.00 0.00 +0.149 HD ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11