REMARK Name = BDB050315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.767 -1.625 -0.517 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.344 1.248 -0.610 0.00 0.00 +0.055 A ATOM 3 C LIG 1 4.571 1.801 -1.628 0.00 0.00 +0.024 A ATOM 4 C LIG 1 3.295 1.290 -1.908 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.808 0.211 -1.133 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.520 -0.271 -1.432 0.00 0.00 +0.045 A ATOM 7 C LIG 1 0.757 0.284 -2.476 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.256 1.341 -3.227 0.00 0.00 +0.002 A ATOM 9 N LIG 1 3.565 -0.317 -0.140 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 2.520 1.844 -2.941 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.792 0.204 0.107 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 6.964 2.946 -0.690 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 6.682 1.812 -0.315 0.00 0.00 +0.246 C ATOM 14 N LIG 1 7.566 1.010 0.359 0.00 0.00 -0.306 N ATOM 15 H LIG 1 7.412 0.017 0.496 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 8.919 1.444 0.638 0.00 0.00 +0.160 C BRANCH 16 17 ATOM 17 C LIG 1 9.690 0.384 1.397 0.00 0.00 +0.058 A ATOM 18 N LIG 1 9.139 -0.861 1.477 0.00 0.00 -0.258 NA ATOM 19 C LIG 1 9.839 -1.804 2.144 0.00 0.00 +0.111 A ATOM 20 C LIG 1 11.070 -1.576 2.735 0.00 0.00 +0.020 A ATOM 21 C LIG 1 11.621 -0.304 2.637 0.00 0.00 +0.003 A ATOM 22 C LIG 1 10.927 0.693 1.958 0.00 0.00 +0.025 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 0.330 -0.738 1.290 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 -1.165 0.181 0.900 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -2.435 -0.424 0.931 0.00 0.00 +0.085 A ATOM 26 C LIG 1 -3.550 0.388 0.616 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.834 -0.183 0.634 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -4.997 -1.530 0.953 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -3.858 -2.250 1.263 0.00 0.00 +0.124 A ATOM 30 C LIG 1 -3.384 1.746 0.294 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -2.119 2.322 0.279 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -2.606 -1.730 1.252 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 -1.012 1.542 0.583 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 -6.310 -2.216 0.999 0.00 0.00 +0.246 C ATOM 35 N LIG 1 -7.351 -1.613 0.340 0.00 0.00 -0.306 N ATOM 36 H LIG 1 -7.224 -0.824 -0.282 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -6.430 -3.281 1.594 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -8.659 -2.228 0.267 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 -9.628 -1.375 -0.526 0.00 0.00 +0.058 A ATOM 40 N LIG 1 -9.134 -0.272 -1.159 0.00 0.00 -0.258 NA ATOM 41 C LIG 1 -10.008 0.471 -1.874 0.00 0.00 +0.111 A ATOM 42 C LIG 1 -11.354 0.172 -1.997 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -11.840 -0.957 -1.349 0.00 0.00 +0.003 A ATOM 44 C LIG 1 -10.968 -1.745 -0.603 0.00 0.00 +0.025 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9