REMARK Name = BDB005386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.492 -0.805 0.751 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.735 -0.554 -0.406 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.565 -0.657 -0.018 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.930 -0.606 -0.582 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.717 -0.958 0.636 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.900 -1.246 1.762 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.220 -1.707 2.846 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.555 -1.014 1.294 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.703 -1.135 1.771 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.103 -1.033 0.666 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.846 -0.538 1.901 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.278 0.149 2.748 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.215 -0.824 1.948 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.966 -0.417 3.124 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.902 -1.306 0.848 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.268 -1.593 -0.294 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.124 -2.163 -1.673 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.835 -1.465 -0.377 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.785 0.233 0.537 0.00 0.00 +0.230 A ATOM 20 C LIG 1 2.948 -0.818 0.846 0.00 0.00 +0.097 A ATOM 21 C LIG 1 3.607 -1.926 1.321 0.00 0.00 +0.131 A ATOM 22 N LIG 1 4.951 -2.025 1.423 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.689 -0.961 1.068 0.00 0.00 +0.220 A ATOM 24 N LIG 1 5.132 0.176 0.622 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 7.080 -1.049 1.134 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.571 -2.105 2.008 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.760 0.233 1.220 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 4.133 2.481 -0.051 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.205 1.411 0.101 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.332 0.745 -1.147 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.825 0.838 -2.459 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.218 2.071 -2.987 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.128 3.230 -2.211 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -2.647 3.150 -0.902 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.255 1.917 -0.373 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.530 4.494 -2.755 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -3.854 5.513 -3.206 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.260 -0.373 -1.758 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.746 -1.438 -2.729 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.026 1.034 -2.304 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7