REMARK Name = BDB024107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.078 -1.428 -3.002 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -0.750 -1.735 -2.953 0.00 0.00 -0.269 N ATOM 3 H LIG 1 -0.490 -2.394 -3.673 0.00 0.00 +0.156 HD ATOM 4 O LIG 1 -2.743 -2.007 -3.876 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.261 -1.258 -2.122 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -0.006 -0.397 -1.130 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 1.031 0.041 -0.371 0.00 0.00 +0.121 A ATOM 8 C LIG 1 2.353 -0.354 -0.536 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.604 -1.261 -1.565 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.552 -1.717 -2.364 0.00 0.00 +0.044 A BRANCH 8 11 ATOM 11 C LIG 1 3.406 0.164 0.317 0.00 0.00 +0.021 A ATOM 12 C LIG 1 4.597 -0.474 0.593 0.00 0.00 +0.117 A ATOM 13 N LIG 1 5.304 0.345 1.438 0.00 0.00 -0.263 N ATOM 14 N LIG 1 4.617 1.464 1.762 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 3.481 1.357 1.069 0.00 0.00 +0.143 A BRANCH 13 16 ATOM 16 C LIG 1 6.624 0.077 2.045 0.00 0.00 +0.081 C ATOM 17 C LIG 1 6.461 -1.003 3.129 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.613 -0.415 0.968 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 19 C LIG 1 7.229 1.364 2.671 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 O LIG 1 6.472 1.847 3.780 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 5.578 2.030 3.410 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.740 -0.402 -2.039 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 C LIG 1 -2.599 1.030 -2.548 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -2.762 1.363 -3.903 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.646 2.687 -4.330 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.378 3.699 -3.410 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.235 3.389 -2.060 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.350 2.066 -1.631 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -4.189 -0.705 -1.883 0.00 0.00 -0.301 NA ATOM 30 H LIG 1 -4.570 -0.799 -2.826 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.479 -1.934 -1.135 0.00 0.00 +0.089 C BRANCH 31 33 ATOM 32 C LIG 1 -4.480 -3.280 1.003 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -3.943 -2.015 0.321 0.00 0.00 +0.030 C BRANCH 33 34 ATOM 34 C LIG 1 -4.240 -0.800 1.189 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -3.224 -0.268 2.000 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.465 0.846 2.807 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -4.728 1.443 2.818 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -5.748 0.917 2.023 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -5.507 -0.200 1.218 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -4.974 2.590 3.642 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -5.169 3.517 4.313 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12