REMARK Name = BDB055001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.225 -3.491 -1.389 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.759 -2.834 -2.529 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.781 -1.839 -2.420 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.277 -1.477 -1.166 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.685 -2.191 -0.040 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.651 -3.195 -0.151 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.629 -0.401 -1.106 0.00 0.00 -0.284 N ATOM 8 H LIG 1 0.979 -0.064 -1.994 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 0.890 0.382 0.012 0.00 0.00 +0.231 C ATOM 10 O LIG 1 0.289 0.321 1.085 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 2.013 1.403 -0.225 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 3.280 0.933 0.354 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 4.327 1.957 0.286 0.00 0.00 +0.097 C ATOM 14 C LIG 1 5.620 1.176 0.524 0.00 0.00 +0.090 C ATOM 15 C LIG 1 5.259 -0.281 0.224 0.00 0.00 +0.029 C ATOM 16 C LIG 1 3.848 -0.225 -0.341 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 6.726 1.731 -0.354 0.00 0.00 +0.218 C ATOM 18 N LIG 1 7.198 2.959 0.061 0.00 0.00 -0.306 N ATOM 19 H LIG 1 7.020 3.235 1.022 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.148 1.170 -1.359 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 8.340 3.579 -0.619 0.00 0.00 +0.217 C BRANCH 21 22 ATOM 22 C LIG 1 8.551 5.054 -0.289 0.00 0.00 +0.405 C ATOM 23 F LIG 1 7.510 5.808 -0.704 0.00 0.00 -0.169 F ATOM 24 F LIG 1 9.671 5.532 -0.873 0.00 0.00 -0.169 F ATOM 25 F LIG 1 8.675 5.229 1.048 0.00 0.00 -0.169 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 S LIG 1 -3.533 -4.691 -1.516 0.00 0.00 -0.048 S BRANCH 26 33 ATOM 27 C LIG 1 -5.799 -1.919 0.098 0.00 0.00 +0.153 A ATOM 28 C LIG 1 -7.072 -2.278 -0.470 0.00 0.00 +0.105 A ATOM 29 N LIG 1 -7.117 -3.348 -1.312 0.00 0.00 -0.234 N ATOM 30 C LIG 1 -8.404 -3.529 -1.744 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -9.193 -2.553 -1.175 0.00 0.00 +0.022 A ATOM 32 N LIG 1 -6.068 -4.098 -1.657 0.00 0.00 -0.139 NA ATOM 33 C LIG 1 -4.956 -3.719 -1.109 0.00 0.00 +0.214 A ATOM 34 C LIG 1 -8.347 -1.754 -0.365 0.00 0.00 +0.033 A ATOM 35 N LIG 1 -4.798 -2.672 -0.241 0.00 0.00 -0.203 NA BRANCH 27 36 ATOM 36 N LIG 1 -5.717 -0.849 0.971 0.00 0.00 -0.281 N ATOM 37 H LIG 1 -6.590 -0.478 1.309 0.00 0.00 +0.155 HD BRANCH 36 43 ATOM 38 C LIG 1 -2.525 1.954 3.507 0.00 0.00 +0.065 C ATOM 39 C LIG 1 -3.212 1.032 2.579 0.00 0.00 +0.035 A ATOM 40 N LIG 1 -2.533 0.307 1.640 0.00 0.00 -0.280 N ATOM 41 H LIG 1 -1.527 0.286 1.458 0.00 0.00 +0.189 HD ATOM 42 N LIG 1 -3.335 -0.454 0.883 0.00 0.00 -0.158 NA ATOM 43 C LIG 1 -4.559 -0.281 1.376 0.00 0.00 +0.146 A ATOM 44 C LIG 1 -4.533 0.674 2.427 0.00 0.00 +0.068 A ENDBRANCH 36 43 ENDBRANCH 27 36 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 10