REMARK Name = BDB053677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.755 1.548 1.619 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -0.499 1.615 2.228 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.616 1.047 1.607 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.497 0.405 0.369 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.247 0.352 -0.246 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.872 0.926 0.372 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.662 -0.156 -0.174 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -3.533 -0.033 0.337 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.825 -0.832 -1.369 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.958 -1.082 -2.202 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.261 -1.353 -1.549 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -5.234 -0.498 -0.841 0.00 0.00 -0.286 NA ATOM 13 C LIG 1 -6.559 -1.124 -0.640 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -7.399 0.085 -0.232 0.00 0.00 +0.053 C ATOM 15 C LIG 1 -6.867 1.236 -1.077 0.00 0.00 +0.130 C ATOM 16 C LIG 1 -5.483 0.773 -1.549 0.00 0.00 +0.116 C BRANCH 15 17 ATOM 17 O LIG 1 -6.803 2.413 -0.278 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -6.388 3.107 -0.818 0.00 0.00 +0.210 HD ENDBRANCH 15 17 BRANCH 13 19 ATOM 19 C LIG 1 -7.189 -1.903 -1.820 0.00 0.00 +0.174 C BRANCH 19 20 ATOM 20 O LIG 1 -7.382 -1.087 -2.970 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 -7.779 -1.653 -3.656 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 S LIG 1 2.164 2.272 2.430 0.00 0.00 -0.048 S BRANCH 22 29 ATOM 23 C LIG 1 5.067 -0.185 1.615 0.00 0.00 +0.153 A ATOM 24 C LIG 1 4.807 -1.231 2.573 0.00 0.00 +0.105 A ATOM 25 N LIG 1 3.745 -1.082 3.416 0.00 0.00 -0.234 N ATOM 26 C LIG 1 3.660 -2.173 4.240 0.00 0.00 +0.113 A ATOM 27 C LIG 1 4.686 -3.036 3.917 0.00 0.00 +0.022 A ATOM 28 N LIG 1 2.918 -0.036 3.424 0.00 0.00 -0.139 NA ATOM 29 C LIG 1 3.211 0.858 2.532 0.00 0.00 +0.214 A ATOM 30 C LIG 1 5.417 -2.437 2.859 0.00 0.00 +0.033 A ATOM 31 N LIG 1 4.254 0.825 1.648 0.00 0.00 -0.203 NA BRANCH 23 32 ATOM 32 N LIG 1 6.138 -0.302 0.750 0.00 0.00 -0.281 N ATOM 33 H LIG 1 6.731 -1.104 0.888 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 8.464 1.752 -3.095 0.00 0.00 +0.065 C ATOM 35 C LIG 1 7.548 1.387 -1.996 0.00 0.00 +0.035 A ATOM 36 N LIG 1 6.412 2.091 -1.722 0.00 0.00 -0.280 N ATOM 37 H LIG 1 6.050 2.912 -2.196 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 5.713 1.601 -0.692 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 6.411 0.549 -0.263 0.00 0.00 +0.146 A ATOM 40 C LIG 1 7.572 0.373 -1.063 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 10