REMARK Name = BDB053499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.263 -1.505 0.292 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.001 -0.807 1.562 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.707 -1.297 2.104 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.408 0.104 1.343 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.072 -1.759 -0.484 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.785 -0.528 -0.594 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.304 -0.411 0.230 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.920 -2.878 0.151 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.402 -3.018 -0.276 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.264 -1.931 0.387 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.620 -2.080 0.200 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.952 -2.977 -0.129 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.779 -1.021 1.058 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 6.579 -1.188 0.829 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 7.840 -0.924 -0.028 0.00 0.00 -0.004 C ATOM 16 C LIG 1 8.616 -2.239 -0.248 0.00 0.00 +0.014 C ATOM 17 C LIG 1 7.456 -0.342 -1.401 0.00 0.00 +0.014 C BRANCH 15 18 ATOM 18 C LIG 1 8.781 0.056 0.721 0.00 0.00 +0.113 C BRANCH 18 19 ATOM 19 N LIG 1 8.251 1.402 0.849 0.00 0.00 -0.299 N ATOM 20 H LIG 1 7.351 1.491 1.297 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 9.091 2.437 1.181 0.00 0.00 +0.302 C ATOM 22 N LIG 1 8.465 3.675 1.282 0.00 0.00 -0.292 N ATOM 23 C LIG 1 9.314 4.807 1.612 0.00 0.00 +0.133 C ATOM 24 C LIG 1 7.234 4.003 0.572 0.00 0.00 +0.133 C ATOM 25 O LIG 1 10.292 2.269 1.370 0.00 0.00 -0.253 OA ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 26 ATOM 26 C LIG 1 3.701 -3.218 -1.788 0.00 0.00 -0.005 C ATOM 27 C LIG 1 2.859 -4.342 -2.398 0.00 0.00 +0.008 C ATOM 28 C LIG 1 3.603 -1.960 -2.653 0.00 0.00 +0.008 C ENDBRANCH 9 26 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.236 -0.667 -0.576 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 -2.752 -0.736 -0.199 0.00 0.00 -0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -3.073 -0.152 1.213 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -2.849 1.358 1.326 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.474 -0.505 1.725 0.00 0.00 +0.007 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 -3.532 -0.073 -1.374 0.00 0.00 +0.039 C BRANCH 34 39 ATOM 35 C LIG 1 -7.284 0.585 -1.380 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -7.824 -0.702 -1.516 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -6.945 -1.787 -1.597 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -5.558 -1.587 -1.548 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -5.022 -0.299 -1.419 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -5.901 0.788 -1.365 0.00 0.00 +0.053 A BRANCH 36 41 ATOM 41 O LIG 1 -9.189 -0.796 -1.560 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -9.743 -2.063 -1.891 0.00 0.00 +0.277 C ENDBRANCH 36 41 BRANCH 35 43 ATOM 43 O LIG 1 -8.058 1.716 -1.301 0.00 0.00 -0.488 OA BRANCH 43 44 ATOM 44 C LIG 1 -8.792 1.761 -0.071 0.00 0.00 +0.231 C BRANCH 44 45 ATOM 45 C LIG 1 -8.874 3.219 0.362 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -9.560 3.372 1.711 0.00 0.00 +0.163 C BRANCH 46 48 ATOM 47 C LIG 1 -10.155 4.979 3.332 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -9.579 4.758 2.050 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 22