REMARK Name = BDB000421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 -0.656 -1.746 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.007 0.532 -0.884 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.860 1.062 -0.958 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.723 1.162 -1.252 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.364 -1.203 -2.032 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.315 -2.173 -3.083 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.008 -3.018 -2.714 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.070 -1.807 -0.800 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.585 -2.037 -1.024 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.277 -0.691 -1.290 0.00 0.00 +0.217 C ATOM 11 N LIG 1 -4.168 0.232 -0.274 0.00 0.00 -0.313 N ATOM 12 H LIG 1 -3.776 -0.060 0.610 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.853 -0.463 -2.350 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.812 1.537 -0.321 0.00 0.00 +0.126 C BRANCH 14 15 ATOM 15 C LIG 1 -6.042 1.680 0.656 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -6.641 3.082 0.426 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -5.468 1.662 2.098 0.00 0.00 +0.029 C BRANCH 15 18 ATOM 18 N LIG 1 -7.003 0.569 0.445 0.00 0.00 -0.291 NA ATOM 19 C LIG 1 -7.951 0.207 1.511 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -9.306 0.925 1.441 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -9.929 0.727 0.169 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -9.082 1.205 -0.882 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -7.697 0.530 -0.860 0.00 0.00 +0.113 C ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 24 C LIG 1 -4.279 -2.788 0.150 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -5.732 -3.130 -0.208 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -3.560 -4.085 0.540 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 27 ATOM 27 C LIG 1 0.999 -1.731 -1.135 0.00 0.00 +0.025 C BRANCH 27 28 ATOM 28 C LIG 1 2.526 -1.453 -1.001 0.00 0.00 -0.003 C BRANCH 28 29 ATOM 29 C LIG 1 3.199 -1.177 -2.383 0.00 0.00 -0.014 C ATOM 30 C LIG 1 4.588 -1.826 -2.470 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.317 0.296 -2.781 0.00 0.00 +0.007 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 2.841 -0.445 0.131 0.00 0.00 +0.039 C BRANCH 32 37 ATOM 33 C LIG 1 6.462 0.148 1.220 0.00 0.00 +0.162 A ATOM 34 C LIG 1 6.697 -0.977 2.033 0.00 0.00 +0.162 A ATOM 35 C LIG 1 5.684 -1.925 2.203 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.444 -1.754 1.581 0.00 0.00 +0.007 A ATOM 37 C LIG 1 4.194 -0.633 0.782 0.00 0.00 -0.043 A ATOM 38 C LIG 1 5.208 0.321 0.619 0.00 0.00 +0.053 A BRANCH 34 39 ATOM 39 O LIG 1 7.946 -1.065 2.599 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 8.157 -2.092 3.556 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 33 41 ATOM 41 O LIG 1 7.503 1.034 1.093 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 7.441 1.968 0.015 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 C LIG 1 8.806 2.640 -0.118 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 9.136 3.519 1.083 0.00 0.00 +0.163 C BRANCH 44 46 ATOM 45 C LIG 1 8.488 5.477 2.220 0.00 0.00 +0.193 C ATOM 46 O LIG 1 8.249 4.639 1.097 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 21