REMARK Name = BDB062403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.079 -1.635 1.667 0.00 0.00 -0.039 A ATOM 2 C LIG 1 2.171 -0.725 2.729 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.326 0.386 2.785 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.375 0.609 1.781 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.283 -0.304 0.721 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.122 -1.419 0.667 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.041 -2.798 1.565 0.00 0.00 +0.130 C BRANCH 7 10 ATOM 8 N LIG 1 4.388 -1.383 0.060 0.00 0.00 -0.303 N ATOM 9 H LIG 1 4.095 -0.621 0.662 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.143 -2.655 0.521 0.00 0.00 +0.218 C ATOM 11 O LIG 1 4.789 -3.630 0.141 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 5.521 -1.084 -0.820 0.00 0.00 +0.164 C BRANCH 12 15 ATOM 13 C LIG 1 9.100 -0.904 0.664 0.00 0.00 +0.164 C ATOM 14 N LIG 1 7.953 -1.225 -0.178 0.00 0.00 -0.286 N ATOM 15 C LIG 1 6.701 -0.747 0.131 0.00 0.00 +0.237 C ATOM 16 O LIG 1 6.521 -0.056 1.141 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 8.297 -2.231 -1.172 0.00 0.00 +0.140 C ATOM 18 C LIG 1 9.822 -2.332 -1.109 0.00 0.00 +0.134 C ATOM 19 C LIG 1 10.121 -1.996 0.350 0.00 0.00 +0.065 C BRANCH 13 22 ATOM 20 N LIG 1 10.537 0.982 1.276 0.00 0.00 -0.310 N ATOM 21 H LIG 1 10.741 0.436 2.101 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 9.684 0.480 0.313 0.00 0.00 +0.234 C ATOM 23 O LIG 1 9.474 1.048 -0.757 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 11.274 2.208 1.075 0.00 0.00 +0.139 C BRANCH 24 28 ATOM 25 C LIG 1 15.193 1.373 -0.568 0.00 0.00 -0.010 A ATOM 26 C LIG 1 14.090 1.558 -1.409 0.00 0.00 +0.009 A ATOM 27 C LIG 1 12.827 1.827 -0.875 0.00 0.00 +0.006 A ATOM 28 C LIG 1 12.643 1.924 0.511 0.00 0.00 -0.030 A ATOM 29 C LIG 1 13.743 1.722 1.354 0.00 0.00 +0.006 A ATOM 30 C LIG 1 15.007 1.451 0.819 0.00 0.00 +0.009 A BRANCH 25 33 ATOM 31 C LIG 1 17.089 -1.207 -0.112 0.00 0.00 +0.067 C ATOM 32 C LIG 1 17.361 0.005 -0.929 0.00 0.00 +0.053 A ATOM 33 C LIG 1 16.519 1.094 -1.117 0.00 0.00 +0.042 A ATOM 34 S LIG 1 17.277 2.232 -2.162 0.00 0.00 -0.075 S ATOM 35 C LIG 1 18.640 1.205 -2.272 0.00 0.00 +0.156 A ATOM 36 N LIG 1 18.578 0.082 -1.593 0.00 0.00 -0.252 NA ENDBRANCH 25 33 ENDBRANCH 24 28 ENDBRANCH 20 24 ENDBRANCH 13 22 BRANCH 18 37 ATOM 37 O LIG 1 10.287 -3.629 -1.434 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 11.259 -3.602 -1.431 0.00 0.00 +0.210 HD ENDBRANCH 18 37 ENDBRANCH 12 15 BRANCH 12 39 ATOM 39 C LIG 1 5.174 0.066 -1.821 0.00 0.00 -0.011 C ATOM 40 C LIG 1 3.929 -0.333 -2.646 0.00 0.00 +0.013 C ATOM 41 C LIG 1 4.873 1.403 -1.115 0.00 0.00 +0.013 C ATOM 42 C LIG 1 6.329 0.296 -2.813 0.00 0.00 +0.013 C ENDBRANCH 12 39 ENDBRANCH 8 12 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 43 ATOM 43 C LIG 1 -0.506 1.832 1.814 0.00 0.00 +0.139 C BRANCH 43 44 ATOM 44 N LIG 1 -1.907 1.471 1.804 0.00 0.00 -0.307 N ATOM 45 H LIG 1 -2.201 0.754 2.450 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -2.759 1.902 0.810 0.00 0.00 +0.244 C ATOM 47 O LIG 1 -2.406 2.624 -0.116 0.00 0.00 -0.270 OA BRANCH 46 48 ATOM 48 C LIG 1 -4.167 1.420 0.881 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -4.904 1.355 -0.305 0.00 0.00 +0.013 A ATOM 50 C LIG 1 -6.235 0.925 -0.288 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -6.864 0.558 0.913 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -6.114 0.639 2.099 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -4.780 1.068 2.088 0.00 0.00 +0.013 A BRANCH 51 54 ATOM 54 C LIG 1 -8.271 0.122 0.929 0.00 0.00 -0.016 A ATOM 55 C LIG 1 -9.271 0.886 0.301 0.00 0.00 +0.033 A ATOM 56 C LIG 1 -10.605 0.473 0.310 0.00 0.00 +0.055 A ATOM 57 C LIG 1 -10.980 -0.723 0.963 0.00 0.00 +0.051 A ATOM 58 C LIG 1 -9.986 -1.488 1.584 0.00 0.00 +0.025 A ATOM 59 C LIG 1 -8.652 -1.069 1.568 0.00 0.00 +0.010 A BRANCH 57 60 ATOM 60 N LIG 1 -12.345 -1.109 0.936 0.00 0.00 -0.326 N ATOM 61 C LIG 1 -12.596 -2.257 0.024 0.00 0.00 +0.120 C ATOM 62 C LIG 1 -12.971 -3.550 0.784 0.00 0.00 +0.103 C ATOM 63 N LIG 1 -14.105 -3.425 1.726 0.00 0.00 -0.302 NA ATOM 64 C LIG 1 -15.350 -3.927 1.150 0.00 0.00 +0.105 C ATOM 65 C LIG 1 -14.274 -2.031 2.196 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -12.939 -1.262 2.287 0.00 0.00 +0.120 C ENDBRANCH 57 60 BRANCH 56 67 ATOM 67 N LIG 1 -11.658 1.182 -0.307 0.00 0.00 -0.280 N ATOM 68 H LIG 1 -12.550 0.706 -0.182 0.00 0.00 +0.155 HD ATOM 69 C LIG 1 -11.596 2.364 -0.999 0.00 0.00 +0.250 C ATOM 70 O LIG 1 -10.617 3.069 -1.201 0.00 0.00 -0.270 OA BRANCH 69 71 ATOM 71 C LIG 1 -12.931 2.797 -1.499 0.00 0.00 +0.065 A ATOM 72 C LIG 1 -13.653 2.125 -2.574 0.00 0.00 +0.073 A ATOM 73 C LIG 1 -14.854 2.604 -2.956 0.00 0.00 +0.083 A ATOM 74 C LIG 1 -15.440 3.797 -2.296 0.00 0.00 +0.249 A ATOM 75 O LIG 1 -16.539 4.226 -2.623 0.00 0.00 -0.268 OA ATOM 76 N LIG 1 -14.673 4.370 -1.313 0.00 0.00 -0.328 N ATOM 77 H LIG 1 -15.063 5.198 -0.874 0.00 0.00 +0.168 HD ATOM 78 C LIG 1 -13.447 3.893 -0.921 0.00 0.00 +0.099 A BRANCH 72 79 ATOM 79 C LIG 1 -13.021 0.946 -3.244 0.00 0.00 +0.418 C ATOM 80 F LIG 1 -13.715 0.548 -4.344 0.00 0.00 -0.166 F ATOM 81 F LIG 1 -12.980 -0.131 -2.418 0.00 0.00 -0.166 F ATOM 82 F LIG 1 -11.755 1.191 -3.656 0.00 0.00 -0.166 F ENDBRANCH 72 79 ENDBRANCH 69 71 ENDBRANCH 56 67 ENDBRANCH 51 54 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 18