REMARK Name = BDB051061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.298 -2.350 -1.427 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.357 -2.759 -2.360 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.396 -1.163 -1.319 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -0.218 -0.365 -0.400 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.454 -2.610 -0.578 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 3.836 -2.020 -0.410 0.00 0.00 -0.310 N ATOM 7 H LIG 1 3.686 -2.071 0.589 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 2.723 -2.014 -1.230 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.743 -1.588 -2.383 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.072 -1.392 -0.830 0.00 0.00 +0.139 C BRANCH 10 14 ATOM 11 C LIG 1 5.489 2.475 1.061 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.617 2.300 -0.016 0.00 0.00 +0.046 A ATOM 13 C LIG 1 4.487 1.053 -0.632 0.00 0.00 +0.009 A ATOM 14 C LIG 1 5.231 -0.043 -0.178 0.00 0.00 -0.030 A ATOM 15 C LIG 1 6.099 0.135 0.907 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.229 1.387 1.521 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 6.411 3.982 2.652 0.00 0.00 +0.277 C ATOM 18 O LIG 1 5.521 3.744 1.570 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 19 ATOM 19 C LIG 1 1.620 -4.101 -0.275 0.00 0.00 +0.152 C BRANCH 19 20 ATOM 20 C LIG 1 1.826 -4.930 -1.518 0.00 0.00 +0.307 C ATOM 21 O LIG 1 1.546 -4.576 -2.652 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 2.317 -6.162 -1.250 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 2.449 -6.355 -0.303 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 5 19 ENDBRANCH 1 5 BRANCH 3 24 ATOM 24 C LIG 1 -1.373 -0.902 -2.470 0.00 0.00 +0.200 C BRANCH 24 25 ATOM 25 N LIG 1 -2.377 0.059 -2.049 0.00 0.00 -0.303 N ATOM 26 H LIG 1 -2.006 0.929 -1.686 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -3.571 -0.380 -1.516 0.00 0.00 +0.245 C ATOM 28 O LIG 1 -3.919 -1.556 -1.516 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -4.434 0.657 -0.884 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -5.344 0.253 0.104 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -6.189 1.177 0.737 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -6.095 2.521 0.358 0.00 0.00 +0.026 A ATOM 33 C LIG 1 -5.204 2.931 -0.638 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.375 2.001 -1.263 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 N LIG 1 -7.043 0.707 1.756 0.00 0.00 -0.327 N ATOM 36 H LIG 1 -7.497 -0.165 1.498 0.00 0.00 +0.169 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.789 1.404 2.647 0.00 0.00 +0.192 C ATOM 38 N LIG 1 -8.936 0.957 3.027 0.00 0.00 -0.269 NA ATOM 39 H LIG 1 -9.349 1.612 3.694 0.00 0.00 +0.190 HD BRANCH 37 40 ATOM 40 N LIG 1 -7.245 2.522 3.175 0.00 0.00 -0.370 N ATOM 41 H LIG 1 -6.231 2.488 3.193 0.00 0.00 +0.159 HD ATOM 42 H LIG 1 -7.624 2.806 4.069 0.00 0.00 +0.159 HD ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 14