REMARK Name = BDB020421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.576 -0.949 -0.545 0.00 0.00 +0.150 A ATOM 2 C LIG 1 1.248 -0.532 -0.393 0.00 0.00 +0.034 A ATOM 3 C LIG 1 0.427 0.561 0.122 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -0.949 0.085 -0.218 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -0.983 -1.285 -0.868 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -1.577 -1.260 -2.277 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -1.640 -2.344 0.024 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.971 0.953 0.079 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -3.225 0.570 -0.299 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -3.400 -0.415 -0.200 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -1.759 2.035 0.625 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 0.477 -1.515 -0.925 0.00 0.00 +0.066 A ATOM 13 N LIG 1 1.308 -2.473 -1.374 0.00 0.00 -0.277 N ATOM 14 H LIG 1 1.101 -3.356 -1.830 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 2.602 -2.151 -1.151 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 3.616 -0.192 -0.121 0.00 0.00 -0.298 N ATOM 17 H LIG 1 3.388 0.697 0.303 0.00 0.00 +0.154 HD BRANCH 16 20 ATOM 18 C LIG 1 7.264 0.452 0.345 0.00 0.00 +0.035 A ATOM 19 C LIG 1 5.866 0.593 0.346 0.00 0.00 +0.046 A ATOM 20 C LIG 1 5.013 -0.411 -0.154 0.00 0.00 +0.034 A ATOM 21 C LIG 1 5.605 -1.569 -0.661 0.00 0.00 +0.023 A ATOM 22 C LIG 1 6.994 -1.723 -0.668 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.820 -0.717 -0.167 0.00 0.00 +0.023 A BRANCH 18 25 ATOM 24 C LIG 1 9.396 1.604 0.974 0.00 0.00 +0.241 C ATOM 25 N LIG 1 8.022 1.522 0.871 0.00 0.00 -0.282 N ATOM 26 H LIG 1 7.486 2.310 1.205 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 10.219 0.765 0.633 0.00 0.00 -0.271 OA BRANCH 24 29 ATOM 28 C LIG 1 11.127 3.164 1.770 0.00 0.00 +0.013 C ATOM 29 C LIG 1 9.828 2.897 1.583 0.00 0.00 +0.060 C ENDBRANCH 24 29 ENDBRANCH 18 25 ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 9 30 ATOM 30 C LIG 1 -4.390 1.341 0.155 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -5.548 1.298 -0.842 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -6.806 1.825 -0.496 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.870 1.815 -1.402 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.692 1.298 -2.681 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.448 0.805 -3.058 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.385 0.815 -2.151 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -4.740 0.862 1.607 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 -4.730 -0.618 1.804 0.00 0.00 -0.306 NA ATOM 39 C LIG 1 -5.917 -1.253 1.225 0.00 0.00 +0.104 C ATOM 40 C LIG 1 -4.669 -0.918 3.239 0.00 0.00 +0.104 C ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 9 30 TORSDOF 8