REMARK Name = BDB000406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.553 -0.411 0.453 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.745 0.226 1.048 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 2.769 1.190 0.699 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 2.630 0.296 2.058 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.304 0.201 1.143 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 -1.032 -0.486 0.742 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 -1.873 -0.958 1.971 0.00 0.00 -0.014 C ATOM 8 C LIG 1 -1.155 -2.067 2.753 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -2.286 0.169 2.921 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -1.839 0.454 -0.196 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 -3.019 -0.215 -0.865 0.00 0.00 -0.043 A ATOM 12 C LIG 1 -4.330 0.105 -0.480 0.00 0.00 +0.053 A ATOM 13 C LIG 1 -5.430 -0.518 -1.084 0.00 0.00 +0.162 A ATOM 14 C LIG 1 -5.218 -1.475 -2.098 0.00 0.00 +0.162 A ATOM 15 C LIG 1 -3.911 -1.787 -2.488 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -2.821 -1.161 -1.876 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 -6.347 -2.040 -2.639 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -6.174 -2.975 -3.694 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 -6.742 -0.264 -0.759 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.998 0.731 0.230 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -8.511 0.859 0.381 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 -8.896 1.804 1.508 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 -8.334 3.092 1.266 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 -8.695 4.021 2.279 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 1.551 -0.221 -1.090 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 1.661 1.175 -1.392 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 2.462 1.317 -1.940 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.554 -1.091 -1.885 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 4.045 -1.091 -1.460 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 5.766 0.521 -0.826 0.00 0.00 -0.315 N ATOM 31 H LIG 1 6.109 -0.221 -0.223 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.647 0.308 -1.587 0.00 0.00 +0.216 C ATOM 33 O LIG 1 4.164 1.165 -2.324 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 6.518 1.760 -0.822 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 C LIG 1 6.632 2.353 0.577 0.00 0.00 +0.114 C BRANCH 35 39 ATOM 36 C LIG 1 8.620 1.474 3.671 0.00 0.00 +0.128 C ATOM 37 N LIG 1 7.757 2.103 2.702 0.00 0.00 -0.318 N ATOM 38 H LIG 1 7.535 3.082 2.822 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 7.491 1.500 1.491 0.00 0.00 +0.214 C ATOM 40 O LIG 1 7.886 0.376 1.194 0.00 0.00 -0.276 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 41 ATOM 41 C LIG 1 4.843 -2.156 -2.277 0.00 0.00 -0.005 C ATOM 42 C LIG 1 5.027 -1.794 -3.754 0.00 0.00 +0.008 C ATOM 43 C LIG 1 6.202 -2.492 -1.654 0.00 0.00 +0.008 C ENDBRANCH 29 41 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 21