REMARK Name = BDB000330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.422 -0.929 1.475 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.660 -1.948 1.361 0.00 0.00 +0.133 C ATOM 3 C LIG 1 1.609 -2.004 2.581 0.00 0.00 +0.107 C ATOM 4 N LIG 1 0.857 -1.927 3.828 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 1.491 -2.014 4.620 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 0.234 -0.596 3.881 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.707 -0.310 2.706 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.639 0.477 2.900 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -3.195 -0.451 -1.752 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -2.592 -1.685 -1.510 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -1.682 -1.848 -0.457 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -1.349 -0.777 0.381 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -1.948 0.461 0.114 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -2.860 0.626 -0.940 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -4.076 -0.444 -2.796 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.905 0.703 -2.987 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -6.092 0.730 -2.026 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -6.943 -0.536 -2.118 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -8.001 -0.507 -1.158 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -9.165 0.187 -1.617 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -11.509 0.774 -0.868 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -10.254 0.209 -0.564 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -10.034 -0.311 0.724 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -11.039 -0.275 1.690 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -12.274 0.288 1.386 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.510 0.812 0.112 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -12.925 1.775 -2.509 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -11.648 1.269 -2.142 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 1.518 -1.827 0.067 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 1.820 -0.472 -0.299 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 2.909 0.072 0.318 0.00 0.00 +0.122 A ATOM 32 C LIG 1 4.186 -0.492 0.236 0.00 0.00 +0.069 A ATOM 33 C LIG 1 5.285 0.073 0.905 0.00 0.00 +0.036 A ATOM 34 N LIG 1 6.553 -0.498 0.881 0.00 0.00 -0.326 N ATOM 35 C LIG 1 7.594 0.042 1.756 0.00 0.00 +0.105 C ATOM 36 C LIG 1 7.528 1.557 1.801 0.00 0.00 +0.024 C ATOM 37 C LIG 1 6.173 1.978 2.341 0.00 0.00 +0.038 C ATOM 38 C LIG 1 5.053 1.278 1.610 0.00 0.00 -0.026 A ATOM 39 C LIG 1 3.772 1.860 1.658 0.00 0.00 +0.009 A ATOM 40 C LIG 1 2.705 1.261 1.003 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 6.904 -1.677 0.076 0.00 0.00 +0.146 C BRANCH 41 42 ATOM 42 C LIG 1 7.285 -1.283 -1.357 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 O LIG 1 8.553 -0.604 -1.342 0.00 0.00 -0.463 OA BRANCH 43 44 ATOM 44 C LIG 1 8.946 -0.122 -2.551 0.00 0.00 +0.310 C ATOM 45 O LIG 1 8.335 -0.278 -3.601 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 C LIG 1 10.245 0.653 -2.436 0.00 0.00 +0.092 C ATOM 47 C LIG 1 10.031 1.925 -1.623 0.00 0.00 +0.019 C ATOM 48 C LIG 1 11.353 -0.214 -1.845 0.00 0.00 +0.019 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 17