REMARK Name = BDB020414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.616 -2.119 -0.217 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.359 -1.525 -0.061 0.00 0.00 +0.046 A ATOM 3 C LIG 1 1.185 -2.293 0.074 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.310 -3.685 0.057 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.558 -4.293 -0.094 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.705 -3.514 -0.230 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.972 -0.024 -0.443 0.00 0.00 +0.248 C ATOM 8 N LIG 1 4.821 -1.396 -0.354 0.00 0.00 -0.281 N ATOM 9 H LIG 1 5.654 -1.959 -0.463 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.079 0.814 -0.486 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 9.023 1.407 -0.762 0.00 0.00 +0.034 A ATOM 12 C LIG 1 8.739 0.286 0.022 0.00 0.00 +0.024 A ATOM 13 C LIG 1 7.427 -0.190 0.140 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.383 0.448 -0.538 0.00 0.00 +0.037 A ATOM 15 C LIG 1 6.658 1.582 -1.307 0.00 0.00 +0.015 A ATOM 16 C LIG 1 7.970 2.055 -1.421 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 11.497 1.465 -0.403 0.00 0.00 +0.241 C ATOM 18 N LIG 1 10.316 1.946 -0.930 0.00 0.00 -0.282 N ATOM 19 H LIG 1 10.370 2.773 -1.509 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 11.645 0.474 0.299 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 13.901 1.997 -0.390 0.00 0.00 +0.013 C ATOM 22 C LIG 1 12.663 2.312 -0.793 0.00 0.00 +0.060 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 N LIG 1 -0.047 -1.617 0.231 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.080 -0.612 0.181 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.310 -2.070 0.406 0.00 0.00 +0.150 A ATOM 26 C LIG 1 -2.399 -1.197 0.527 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -2.754 0.220 0.536 0.00 0.00 +0.150 C ATOM 28 N LIG 1 -4.238 0.153 0.720 0.00 0.00 -0.270 N ATOM 29 C LIG 1 -4.778 -1.258 0.850 0.00 0.00 +0.075 C ATOM 30 C LIG 1 -5.745 -1.627 -0.276 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -5.361 -1.540 2.238 0.00 0.00 +0.038 C ATOM 32 C LIG 1 -4.899 1.356 0.666 0.00 0.00 +0.303 C ATOM 33 N LIG 1 -6.260 1.310 0.771 0.00 0.00 -0.298 N ATOM 34 H LIG 1 -6.616 0.592 1.373 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -4.298 2.418 0.505 0.00 0.00 -0.253 OA ATOM 36 C LIG 1 -3.497 -1.980 0.691 0.00 0.00 +0.066 A ATOM 37 N LIG 1 -3.081 -3.259 0.664 0.00 0.00 -0.277 N ATOM 38 H LIG 1 -3.611 -4.120 0.752 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 -1.743 -3.342 0.495 0.00 0.00 -0.158 NA BRANCH 33 40 ATOM 40 C LIG 1 -7.018 2.555 0.779 0.00 0.00 +0.121 C BRANCH 40 41 ATOM 41 C LIG 1 -8.543 2.348 0.679 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 N LIG 1 -9.081 2.212 -0.688 0.00 0.00 -0.307 NA ATOM 43 C LIG 1 -10.543 2.141 -0.650 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -8.541 1.056 -1.400 0.00 0.00 +0.104 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 9