REMARK Name = BDB060219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.936 0.035 0.703 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.390 -0.793 0.920 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.226 -0.366 1.515 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.300 0.167 2.377 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.443 -1.170 -0.249 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.626 -0.788 1.835 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -4.815 0.303 1.413 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.771 -0.478 0.986 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.782 -0.888 0.055 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.822 0.845 2.521 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.954 0.494 0.386 0.00 0.00 +0.156 C ATOM 12 C LIG 1 -5.530 1.468 -0.704 0.00 0.00 +0.038 C BRANCH 11 14 ATOM 13 C LIG 1 -8.271 0.252 1.238 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -7.120 0.999 1.106 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -6.928 1.692 1.827 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -8.516 -0.740 0.555 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -9.213 0.714 2.373 0.00 0.00 +0.169 C BRANCH 17 19 ATOM 18 C LIG 1 -11.317 1.487 1.337 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -10.586 0.476 1.926 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -10.782 -0.470 1.614 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -10.956 2.663 1.339 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -12.637 1.039 0.676 0.00 0.00 +0.159 C BRANCH 22 25 ATOM 23 C LIG 1 -15.419 3.547 0.079 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -14.790 2.195 0.269 0.00 0.00 +0.211 C ATOM 25 N LIG 1 -13.425 2.228 0.385 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -12.947 3.119 0.485 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -15.452 1.164 0.334 0.00 0.00 -0.276 OA ENDBRANCH 22 25 BRANCH 22 28 ATOM 28 C LIG 1 -12.410 0.147 -0.556 0.00 0.00 +0.034 C BRANCH 28 29 ATOM 29 C LIG 1 -11.416 0.667 -1.618 0.00 0.00 -0.015 C ATOM 30 C LIG 1 -11.173 -0.427 -2.664 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -11.894 1.938 -2.318 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 18 22 ENDBRANCH 17 19 BRANCH 17 32 ATOM 32 C LIG 1 -8.921 -0.065 3.652 0.00 0.00 +0.152 C BRANCH 32 33 ATOM 33 C LIG 1 -7.455 -0.075 3.968 0.00 0.00 +0.307 C ATOM 34 O LIG 1 -6.764 -1.069 4.110 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.928 1.162 4.019 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -5.947 1.012 3.985 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 17 32 ENDBRANCH 13 17 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 37 ATOM 37 C LIG 1 -2.835 -2.135 2.534 0.00 0.00 +0.043 C BRANCH 37 38 ATOM 38 C LIG 1 -1.698 -2.499 3.485 0.00 0.00 +0.123 C BRANCH 38 39 ATOM 39 C LIG 1 -2.111 -3.561 4.471 0.00 0.00 +0.305 C ATOM 40 O LIG 1 -2.226 -3.360 5.670 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.322 -4.771 3.915 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -2.184 -4.817 2.951 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 43 ATOM 43 C LIG 1 2.243 -0.257 1.467 0.00 0.00 +0.236 C ATOM 44 N LIG 1 2.203 -1.402 2.241 0.00 0.00 -0.305 N ATOM 45 H LIG 1 1.418 -2.025 2.091 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 3.293 0.353 1.274 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 3.405 -1.957 2.851 0.00 0.00 +0.200 C BRANCH 47 48 ATOM 48 C LIG 1 4.205 -2.794 1.847 0.00 0.00 +0.231 C ATOM 49 N LIG 1 4.615 -2.085 0.740 0.00 0.00 -0.303 N ATOM 50 H LIG 1 4.580 -1.063 0.828 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 4.451 -3.984 2.027 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 5.577 -2.600 -0.230 0.00 0.00 +0.159 C BRANCH 52 53 ATOM 53 C LIG 1 6.806 -1.662 -0.168 0.00 0.00 +0.234 C ATOM 54 N LIG 1 7.830 -1.946 -1.048 0.00 0.00 -0.302 N ATOM 55 H LIG 1 7.602 -2.497 -1.864 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 6.872 -0.721 0.625 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 8.901 -0.968 -1.225 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 8.394 0.100 -2.217 0.00 0.00 +0.234 C ATOM 59 N LIG 1 8.992 1.337 -2.079 0.00 0.00 -0.302 N ATOM 60 H LIG 1 9.878 1.351 -1.591 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 7.549 -0.149 -3.079 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 8.792 2.372 -3.086 0.00 0.00 +0.159 C BRANCH 62 63 ATOM 63 C LIG 1 9.861 2.220 -4.183 0.00 0.00 +0.231 C ATOM 64 O LIG 1 10.881 1.546 -4.050 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 9.639 2.921 -5.334 0.00 0.00 -0.328 N ATOM 66 H LIG 1 8.702 3.196 -5.596 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 10.288 2.734 -6.089 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 8.745 3.785 -2.482 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 C LIG 1 10.082 4.476 -2.135 0.00 0.00 -0.015 C ATOM 70 C LIG 1 10.900 3.736 -1.079 0.00 0.00 +0.007 C ATOM 71 C LIG 1 9.799 5.905 -1.651 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 72 ATOM 72 C LIG 1 10.184 -1.594 -1.789 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 10.786 -2.651 -0.891 0.00 0.00 -0.045 A ATOM 74 C LIG 1 11.290 -2.319 0.375 0.00 0.00 +0.004 A ATOM 75 C LIG 1 11.837 -3.303 1.200 0.00 0.00 +0.000 A ATOM 76 C LIG 1 11.890 -4.627 0.767 0.00 0.00 +0.000 A ATOM 77 C LIG 1 11.398 -4.967 -0.491 0.00 0.00 +0.000 A ATOM 78 C LIG 1 10.848 -3.985 -1.317 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 57 72 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 79 ATOM 79 C LIG 1 4.942 -2.624 -1.630 0.00 0.00 +0.043 C BRANCH 79 80 ATOM 80 C LIG 1 3.632 -3.410 -1.700 0.00 0.00 +0.123 C BRANCH 80 81 ATOM 81 C LIG 1 3.816 -4.839 -1.274 0.00 0.00 +0.305 C ATOM 82 O LIG 1 4.785 -5.541 -1.513 0.00 0.00 -0.251 OA BRANCH 81 83 ATOM 83 O LIG 1 2.762 -5.318 -0.586 0.00 0.00 -0.481 OA ATOM 84 H LIG 1 3.063 -6.203 -0.288 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 52 79 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 1 43 BRANCH 1 85 ATOM 85 C LIG 1 0.845 1.528 0.299 0.00 0.00 +0.141 C ATOM 86 C LIG 1 0.009 1.744 -0.962 0.00 0.00 +0.040 C BRANCH 85 87 ATOM 87 O LIG 1 0.282 2.280 1.391 0.00 0.00 -0.390 OA ATOM 88 H LIG 1 -0.560 2.675 1.096 0.00 0.00 +0.210 HD ENDBRANCH 85 87 ENDBRANCH 1 85 TORSDOF 37