REMARK Name = BDB043100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.235 -0.101 -1.071 0.00 0.00 -0.060 C ATOM 2 C LIG 1 0.091 -0.414 -1.284 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.367 -0.862 -1.501 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -2.491 -1.270 -1.637 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -3.835 -1.827 -1.812 0.00 0.00 +0.250 C BRANCH 5 6 ATOM 6 O LIG 1 -4.805 -0.896 -1.331 0.00 0.00 -0.350 OA BRANCH 6 7 ATOM 7 C LIG 1 -5.758 -0.514 -2.335 0.00 0.00 +0.235 C BRANCH 7 8 ATOM 8 C LIG 1 -6.735 -1.656 -2.752 0.00 0.00 +0.249 C ATOM 9 N LIG 1 -7.346 -2.453 -1.790 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -7.267 -2.241 -0.339 0.00 0.00 +0.130 C ATOM 11 C LIG 1 -8.569 -2.599 0.421 0.00 0.00 +0.097 C ATOM 12 C LIG 1 -9.176 -3.944 -0.016 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -10.618 -3.638 -0.432 0.00 0.00 +0.028 C ATOM 14 C LIG 1 -10.949 -2.271 0.160 0.00 0.00 +0.077 C ATOM 15 C LIG 1 -12.007 -1.540 -0.693 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -11.435 -0.401 -1.531 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -11.142 0.851 -0.704 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -10.688 0.609 0.737 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -9.484 -0.350 0.826 0.00 0.00 +0.236 C ATOM 20 O LIG 1 -8.424 -0.004 1.348 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -8.401 -4.620 -1.152 0.00 0.00 +0.024 C ATOM 22 N LIG 1 -9.650 -1.619 0.297 0.00 0.00 -0.292 N ATOM 23 C LIG 1 -8.055 -3.635 -2.265 0.00 0.00 +0.108 C ATOM 24 O LIG 1 -6.944 -1.855 -3.958 0.00 0.00 -0.272 OA BRANCH 18 25 ATOM 25 N LIG 1 -10.293 1.882 1.342 0.00 0.00 -0.303 N ATOM 26 H LIG 1 -9.392 2.224 1.011 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -10.570 2.134 2.673 0.00 0.00 +0.230 C ATOM 28 O LIG 1 -11.346 1.452 3.343 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -9.809 3.348 3.250 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -8.413 2.899 3.682 0.00 0.00 +0.034 C BRANCH 29 31 ATOM 31 N LIG 1 -10.508 3.918 4.424 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -10.776 3.126 5.019 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 -11.720 4.641 4.046 0.00 0.00 +0.101 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 18 25 ENDBRANCH 7 8 BRANCH 7 34 ATOM 34 C LIG 1 -6.486 0.781 -1.970 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -6.163 1.506 -0.811 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.807 2.718 -0.531 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.772 3.223 -1.392 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.102 2.522 -2.551 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.461 1.312 -2.841 0.00 0.00 +0.006 A ENDBRANCH 7 34 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 40 ATOM 40 C LIG 1 2.636 0.223 -0.764 0.00 0.00 +0.250 C BRANCH 40 41 ATOM 41 O LIG 1 2.957 -0.387 0.476 0.00 0.00 -0.350 OA BRANCH 41 42 ATOM 42 C LIG 1 4.146 0.084 1.101 0.00 0.00 +0.235 C BRANCH 42 54 ATOM 43 C LIG 1 12.007 -0.615 -1.200 0.00 0.00 +0.159 C ATOM 44 C LIG 1 10.593 -1.058 -0.756 0.00 0.00 +0.236 C ATOM 45 O LIG 1 9.803 -1.472 -1.608 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 10.168 -0.791 0.535 0.00 0.00 -0.292 N ATOM 47 C LIG 1 10.762 -1.498 1.665 0.00 0.00 +0.077 C ATOM 48 C LIG 1 9.894 -1.081 2.866 0.00 0.00 +0.028 C ATOM 49 C LIG 1 8.538 -0.686 2.282 0.00 0.00 +0.014 C ATOM 50 C LIG 1 8.156 0.757 2.646 0.00 0.00 +0.024 C ATOM 51 C LIG 1 6.838 1.176 1.975 0.00 0.00 +0.108 C ATOM 52 N LIG 1 6.641 0.490 0.695 0.00 0.00 -0.297 N ATOM 53 C LIG 1 7.883 0.199 -0.026 0.00 0.00 +0.130 C ATOM 54 C LIG 1 5.486 -0.229 0.347 0.00 0.00 +0.249 C ATOM 55 O LIG 1 5.512 -1.052 -0.576 0.00 0.00 -0.272 OA ATOM 56 C LIG 1 12.236 -1.301 2.017 0.00 0.00 +0.022 C ATOM 57 C LIG 1 13.207 -1.417 0.863 0.00 0.00 +0.004 C ATOM 58 C LIG 1 8.710 -0.845 0.755 0.00 0.00 +0.097 C ATOM 59 C LIG 1 13.011 -0.269 -0.108 0.00 0.00 +0.032 C BRANCH 43 61 ATOM 60 C LIG 1 12.798 0.988 -2.949 0.00 0.00 +0.230 C ATOM 61 N LIG 1 11.804 0.521 -2.111 0.00 0.00 -0.303 N ATOM 62 H LIG 1 10.848 0.687 -2.401 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 13.952 0.561 -2.910 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C LIG 1 12.388 2.162 -3.884 0.00 0.00 +0.137 C ATOM 65 C LIG 1 11.258 1.769 -4.837 0.00 0.00 +0.034 C BRANCH 64 67 ATOM 66 C LIG 1 13.947 3.947 -4.445 0.00 0.00 +0.101 C ATOM 67 N LIG 1 13.563 2.564 -4.699 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 14.347 1.959 -4.421 0.00 0.00 +0.122 HD ENDBRANCH 64 67 ENDBRANCH 60 64 ENDBRANCH 43 61 ENDBRANCH 42 54 BRANCH 42 69 ATOM 69 C LIG 1 4.077 -0.562 2.484 0.00 0.00 -0.010 A ATOM 70 C LIG 1 3.554 0.169 3.568 0.00 0.00 +0.006 A ATOM 71 C LIG 1 3.416 -0.421 4.824 0.00 0.00 +0.000 A ATOM 72 C LIG 1 3.785 -1.754 5.011 0.00 0.00 +0.000 A ATOM 73 C LIG 1 4.288 -2.497 3.942 0.00 0.00 +0.000 A ATOM 74 C LIG 1 4.435 -1.908 2.683 0.00 0.00 +0.006 A ENDBRANCH 42 69 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 17