REMARK Name = BDB055021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.872 -1.541 -2.648 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -4.602 -0.298 -2.072 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -3.283 0.148 -1.939 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.216 -0.638 -2.386 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.487 -1.874 -2.973 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -3.808 -2.322 -3.104 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.923 -0.121 -2.215 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.826 0.782 -1.754 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 0.292 -0.709 -2.518 0.00 0.00 +0.231 C ATOM 10 O LIG 1 0.469 -1.812 -3.025 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 1.479 0.218 -2.199 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 1.145 1.161 -1.090 0.00 0.00 -0.291 NA ATOM 13 C LIG 1 2.198 2.193 -0.973 0.00 0.00 +0.116 C ATOM 14 C LIG 1 3.304 1.624 -0.071 0.00 0.00 +0.133 C ATOM 15 C LIG 1 2.660 0.424 0.620 0.00 0.00 +0.048 C ATOM 16 C LIG 1 1.194 0.479 0.218 0.00 0.00 +0.087 C BRANCH 14 17 ATOM 17 O LIG 1 4.414 1.222 -0.878 0.00 0.00 -0.374 OA BRANCH 17 18 ATOM 18 C LIG 1 5.596 0.963 -0.112 0.00 0.00 +0.175 C BRANCH 18 19 ATOM 19 C LIG 1 6.714 0.518 -1.071 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 8.024 0.193 -0.493 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 8.683 1.335 0.156 0.00 0.00 +0.100 C ATOM 22 C LIG 1 10.087 0.966 0.694 0.00 0.00 +0.099 C ATOM 23 N LIG 1 10.124 -0.213 1.583 0.00 0.00 -0.303 NA ATOM 24 C LIG 1 9.573 0.086 2.902 0.00 0.00 +0.105 C ATOM 25 C LIG 1 9.410 -1.330 0.931 0.00 0.00 +0.099 C ATOM 26 C LIG 1 8.000 -0.979 0.395 0.00 0.00 +0.100 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 -6.543 -2.127 -2.839 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 -7.576 -1.350 0.837 0.00 0.00 +0.153 A ATOM 29 C LIG 1 -7.613 -2.681 1.386 0.00 0.00 +0.105 A ATOM 30 N LIG 1 -7.317 -3.723 0.558 0.00 0.00 -0.234 N ATOM 31 C LIG 1 -7.408 -4.896 1.258 0.00 0.00 +0.113 A ATOM 32 C LIG 1 -7.764 -4.599 2.555 0.00 0.00 +0.022 A ATOM 33 N LIG 1 -6.988 -3.608 -0.730 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 -6.970 -2.383 -1.149 0.00 0.00 +0.214 A ATOM 35 C LIG 1 -7.894 -3.190 2.639 0.00 0.00 +0.033 A ATOM 36 N LIG 1 -7.264 -1.264 -0.419 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 -7.878 -0.270 1.645 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -8.206 -0.491 2.572 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 -8.268 4.652 1.825 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -8.014 3.240 1.470 0.00 0.00 +0.035 A ATOM 41 N LIG 1 -7.460 2.872 0.278 0.00 0.00 -0.280 N ATOM 42 H LIG 1 -7.167 3.466 -0.491 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 -7.296 1.551 0.149 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 -7.790 1.026 1.272 0.00 0.00 +0.146 A ATOM 45 C LIG 1 -8.237 2.059 2.140 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 11