REMARK Name = BDB055025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.538 3.307 1.215 0.00 0.00 -0.048 S ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -4.199 0.972 -1.416 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -4.192 1.829 -2.572 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -3.678 3.084 -2.439 0.00 0.00 -0.234 N ATOM 5 C LIG 1 -3.762 3.737 -3.638 0.00 0.00 +0.113 A ATOM 6 C LIG 1 -4.338 2.885 -4.555 0.00 0.00 +0.022 A ATOM 7 N LIG 1 -3.167 3.584 -1.311 0.00 0.00 -0.139 NA ATOM 8 C LIG 1 -3.201 2.753 -0.320 0.00 0.00 +0.214 A ATOM 9 C LIG 1 -4.613 1.670 -3.878 0.00 0.00 +0.033 A ATOM 10 N LIG 1 -3.702 1.478 -0.328 0.00 0.00 -0.203 NA BRANCH 2 11 ATOM 11 N LIG 1 -4.714 -0.301 -1.510 0.00 0.00 -0.281 N ATOM 12 H LIG 1 -5.071 -0.594 -2.407 0.00 0.00 +0.155 HD BRANCH 11 18 ATOM 13 C LIG 1 -4.462 -2.885 2.747 0.00 0.00 +0.065 C ATOM 14 C LIG 1 -4.654 -2.360 1.378 0.00 0.00 +0.035 A ATOM 15 N LIG 1 -5.210 -3.098 0.375 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -5.550 -4.053 0.414 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 -5.301 -2.440 -0.789 0.00 0.00 -0.158 NA ATOM 18 C LIG 1 -4.783 -1.232 -0.538 0.00 0.00 +0.146 A ATOM 19 C LIG 1 -4.370 -1.137 0.811 0.00 0.00 +0.068 A ENDBRANCH 11 18 ENDBRANCH 2 11 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 -0.861 2.741 1.026 0.00 0.00 +0.016 A ATOM 21 C LIG 1 0.166 3.664 0.826 0.00 0.00 +0.017 A ATOM 22 C LIG 1 1.487 3.229 0.680 0.00 0.00 +0.024 A ATOM 23 C LIG 1 1.804 1.866 0.736 0.00 0.00 +0.033 A ATOM 24 C LIG 1 0.775 0.947 0.945 0.00 0.00 +0.024 A ATOM 25 C LIG 1 -0.548 1.382 1.093 0.00 0.00 +0.017 A BRANCH 23 26 ATOM 26 N LIG 1 3.160 1.515 0.574 0.00 0.00 -0.284 N ATOM 27 H LIG 1 3.799 2.288 0.431 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 3.714 0.241 0.578 0.00 0.00 +0.231 C ATOM 29 O LIG 1 3.095 -0.811 0.725 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 5.242 0.295 0.360 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 N LIG 1 5.935 -0.998 0.434 0.00 0.00 -0.291 NA ATOM 32 C LIG 1 5.517 -1.977 -0.585 0.00 0.00 +0.116 C ATOM 33 C LIG 1 5.251 -3.284 0.167 0.00 0.00 +0.130 C ATOM 34 C LIG 1 6.024 -3.120 1.462 0.00 0.00 +0.048 C ATOM 35 C LIG 1 5.884 -1.635 1.754 0.00 0.00 +0.087 C BRANCH 33 36 ATOM 36 O LIG 1 3.861 -3.448 0.451 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 3.488 -2.558 0.644 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 8