REMARK Name = BDB011805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.119 1.239 0.478 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.705 1.778 0.488 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.508 2.967 0.774 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.329 0.910 0.142 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.211 -0.523 -0.051 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.871 -1.218 -0.675 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.658 -2.579 -1.007 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.474 -3.293 -0.613 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.447 -2.657 0.123 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -2.138 -0.640 -1.059 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -3.277 -1.358 -1.472 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -4.035 -0.943 -2.350 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.315 -1.296 0.390 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.348 0.790 -0.954 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.692 -2.588 -0.738 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.495 -2.727 0.640 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -3.916 -3.891 1.291 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -4.589 -4.898 0.593 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -4.755 -4.765 -0.788 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -4.338 -3.606 -1.449 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 -4.896 -6.108 1.226 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -5.058 -6.018 2.225 0.00 0.00 +0.142 HD ATOM 23 H LIG 1 -5.632 -6.636 0.766 0.00 0.00 +0.142 HD ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 -3.526 2.342 2.178 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -3.039 2.307 0.885 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -2.867 3.210 0.454 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -3.392 1.410 2.969 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.216 3.673 2.560 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -3.159 4.585 3.181 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -6.046 4.538 3.951 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -5.357 3.365 3.442 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -5.027 2.778 4.211 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 1.663 1.555 0.060 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 2.612 1.084 -1.044 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.964 0.695 -0.753 0.00 0.00 -0.010 A ATOM 36 C LIG 1 4.777 0.219 -1.812 0.00 0.00 -0.017 A ATOM 37 C LIG 1 6.102 -0.193 -1.579 0.00 0.00 +0.023 A ATOM 38 C LIG 1 6.665 -0.129 -0.302 0.00 0.00 +0.060 A ATOM 39 C LIG 1 5.890 0.347 0.751 0.00 0.00 +0.015 A ATOM 40 C LIG 1 4.269 0.165 -3.113 0.00 0.00 +0.012 A ATOM 41 C LIG 1 2.979 0.600 -3.400 0.00 0.00 +0.046 A ATOM 42 C LIG 1 4.568 0.750 0.528 0.00 0.00 +0.010 A ATOM 43 C LIG 1 2.150 1.069 -2.383 0.00 0.00 +0.125 A BRANCH 38 44 ATOM 44 C LIG 1 8.066 -0.541 -0.017 0.00 0.00 +0.339 C ATOM 45 O LIG 1 8.565 -0.507 1.096 0.00 0.00 -0.245 OA BRANCH 44 46 ATOM 46 O LIG 1 8.687 -0.946 -1.152 0.00 0.00 -0.464 OA ATOM 47 C LIG 1 10.044 -1.354 -0.962 0.00 0.00 +0.280 C ENDBRANCH 44 46 ENDBRANCH 38 44 BRANCH 43 48 ATOM 48 O LIG 1 0.888 1.561 -2.605 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 0.304 1.308 -3.878 0.00 0.00 +0.277 C ENDBRANCH 43 48 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10