REMARK Name = BDB048914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.756 -0.134 0.523 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.572 -0.230 -0.461 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.216 0.003 -0.582 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.168 0.204 -1.498 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.108 -0.526 0.607 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.364 -0.122 -1.785 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 3.781 0.086 -1.509 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.276 -0.694 -1.096 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.262 1.346 -1.223 0.00 0.00 +0.234 C ATOM 10 O LIG 1 3.568 2.359 -1.331 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.739 1.397 -0.779 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.160 2.792 -0.831 0.00 0.00 -0.269 N ATOM 13 H LIG 1 5.455 3.517 -0.905 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 7.466 3.164 -0.855 0.00 0.00 +0.401 C ATOM 15 O LIG 1 8.405 2.385 -0.814 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.543 4.513 -0.911 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 8.831 5.178 -0.863 0.00 0.00 +0.107 C ATOM 18 C LIG 1 8.499 6.675 -0.946 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.701 4.799 -2.067 0.00 0.00 +0.055 C ATOM 20 C LIG 1 9.541 4.904 0.467 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 5.923 0.810 0.633 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 6.183 -0.681 0.637 0.00 0.00 -0.045 A ATOM 23 C LIG 1 7.356 -1.196 0.065 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.589 -2.572 0.043 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.656 -3.446 0.598 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.496 -2.943 1.185 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.264 -1.568 1.212 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 2.140 -1.352 -2.676 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 29 C LIG 1 2.341 -3.849 -2.986 0.00 0.00 +0.004 C ATOM 30 C LIG 1 2.605 -2.675 -2.053 0.00 0.00 -0.001 C ENDBRANCH 28 30 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.888 -1.601 0.991 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -1.819 -2.475 0.119 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -1.972 -3.860 0.756 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -1.362 -2.630 -1.328 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 1 35 ATOM 35 C LIG 1 -0.419 0.859 1.678 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -0.328 2.199 1.165 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.203 2.139 0.349 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.362 0.861 2.884 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -2.845 0.929 2.568 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -3.632 0.557 3.649 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -3.198 -0.068 4.318 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -3.320 1.282 1.494 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -5.086 0.434 3.519 0.00 0.00 +0.156 C ATOM 44 C LIG 1 -5.749 1.772 3.209 0.00 0.00 +0.038 C BRANCH 43 45 ATOM 45 C LIG 1 -5.387 -0.735 2.545 0.00 0.00 +0.233 C ATOM 46 N LIG 1 -6.553 -0.643 1.813 0.00 0.00 -0.308 N ATOM 47 H LIG 1 -7.042 0.240 1.800 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.644 -1.717 2.467 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.821 -1.560 0.699 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 -5.871 -1.252 -0.498 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 -6.028 -2.259 -1.505 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 -5.241 -2.191 -2.083 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 -6.110 0.123 -1.127 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 -4.876 0.590 -1.863 0.00 0.00 +0.309 C ATOM 55 O LIG 1 -3.971 -0.136 -2.254 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 -4.946 1.939 -2.056 0.00 0.00 -0.468 OA ATOM 57 C LIG 1 -3.793 2.497 -2.685 0.00 0.00 +0.280 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 -8.314 -1.517 0.302 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 -9.257 -2.299 1.248 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -10.675 -2.297 0.666 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -9.289 -1.745 2.674 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 46 49 ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 27