REMARK Name = BDB006042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.112 -3.552 -1.971 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.085 -4.387 -1.498 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 2.425 -3.971 -2.108 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 5.701 -0.805 -0.387 0.00 0.00 +0.176 C ATOM 5 C LIG 1 6.421 0.540 -0.258 0.00 0.00 +0.238 C ATOM 6 O LIG 1 6.920 0.875 0.823 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 6.473 1.383 -1.351 0.00 0.00 -0.285 N ATOM 8 C LIG 1 6.237 1.066 -2.771 0.00 0.00 +0.078 C ATOM 9 C LIG 1 6.651 2.354 -3.522 0.00 0.00 +0.025 C ATOM 10 C LIG 1 6.614 3.439 -2.451 0.00 0.00 +0.034 C ATOM 11 C LIG 1 4.844 0.599 -3.230 0.00 0.00 +0.041 C ATOM 12 C LIG 1 3.667 0.742 -2.269 0.00 0.00 +0.111 C ATOM 13 N LIG 1 3.474 -0.486 -1.501 0.00 0.00 -0.283 N ATOM 14 C LIG 1 2.870 -1.560 -2.147 0.00 0.00 +0.302 C ATOM 15 N LIG 1 2.979 -2.768 -1.517 0.00 0.00 -0.299 N ATOM 16 H LIG 1 3.866 -2.924 -1.050 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 2.265 -1.421 -3.206 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 7.132 2.697 -1.225 0.00 0.00 +0.162 C ATOM 19 C LIG 1 4.188 -0.566 -0.227 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 6.068 -3.068 0.558 0.00 0.00 +0.230 C ATOM 21 N LIG 1 6.176 -1.701 0.670 0.00 0.00 -0.301 N ATOM 22 H LIG 1 6.932 -1.386 1.278 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 5.515 -3.596 -0.409 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 6.650 -3.861 1.746 0.00 0.00 +0.137 C ATOM 25 C LIG 1 5.515 -4.258 2.683 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 8.761 -3.822 2.958 0.00 0.00 +0.101 C ATOM 27 N LIG 1 7.649 -3.013 2.461 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 7.200 -2.564 3.251 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 8.684 2.602 -1.242 0.00 0.00 +0.234 C ATOM 30 N LIG 1 9.228 1.758 -0.303 0.00 0.00 -0.310 N ATOM 31 H LIG 1 8.594 1.393 0.409 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 9.384 3.286 -1.985 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 10.662 1.516 -0.207 0.00 0.00 +0.080 C ATOM 34 C LIG 1 11.413 2.680 0.477 0.00 0.00 +0.039 C ATOM 35 C LIG 1 11.383 2.347 1.980 0.00 0.00 +0.010 C ATOM 36 C LIG 1 10.911 0.896 2.106 0.00 0.00 +0.002 C ATOM 37 C LIG 1 10.940 0.319 0.699 0.00 0.00 +0.023 C BRANCH 34 38 ATOM 38 C LIG 1 12.794 2.871 -0.133 0.00 0.00 -0.043 A ATOM 39 C LIG 1 13.924 2.149 0.264 0.00 0.00 +0.004 A ATOM 40 C LIG 1 15.157 2.337 -0.375 0.00 0.00 +0.000 A ATOM 41 C LIG 1 15.270 3.240 -1.432 0.00 0.00 +0.000 A ATOM 42 C LIG 1 14.155 3.959 -1.844 0.00 0.00 +0.000 A ATOM 43 C LIG 1 12.930 3.778 -1.196 0.00 0.00 +0.004 A ENDBRANCH 34 38 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 -0.443 -2.356 -1.068 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 -1.175 -2.780 0.210 0.00 0.00 +0.019 C BRANCH 45 46 ATOM 46 C LIG 1 -1.337 -1.630 1.203 0.00 0.00 +0.106 C BRANCH 46 47 ATOM 47 N LIG 1 -2.176 -0.562 0.687 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -1.754 0.351 0.741 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -3.523 -0.536 0.934 0.00 0.00 +0.302 C ATOM 50 N LIG 1 -4.172 0.595 0.449 0.00 0.00 -0.283 N ATOM 51 C LIG 1 -5.518 0.908 0.960 0.00 0.00 +0.141 C ATOM 52 C LIG 1 -6.719 0.165 0.340 0.00 0.00 +0.176 C ATOM 53 C LIG 1 -6.952 0.367 -1.168 0.00 0.00 +0.238 C ATOM 54 O LIG 1 -7.480 -0.485 -1.884 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -6.692 1.682 -1.610 0.00 0.00 -0.285 N ATOM 56 C LIG 1 -5.484 1.764 -2.445 0.00 0.00 +0.078 C ATOM 57 C LIG 1 -5.951 1.384 -3.858 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -7.423 1.798 -3.902 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -4.254 0.959 -2.016 0.00 0.00 +0.041 C ATOM 60 C LIG 1 -7.751 2.246 -2.475 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -3.675 1.398 -0.674 0.00 0.00 +0.111 C ATOM 62 O LIG 1 -4.088 -1.424 1.568 0.00 0.00 -0.253 OA BRANCH 52 63 ATOM 63 N LIG 1 -6.728 -1.252 0.655 0.00 0.00 -0.301 N ATOM 64 H LIG 1 -6.073 -1.846 0.163 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -7.249 -1.709 1.848 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -7.808 -0.955 2.646 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -7.119 -3.238 2.026 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -8.246 -3.919 1.248 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -7.183 -3.647 3.442 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -7.270 -4.661 3.504 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -5.999 -3.227 4.183 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 -9.243 2.106 -2.088 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -9.481 2.103 -0.728 0.00 0.00 -0.310 N ATOM 74 H LIG 1 -8.705 2.329 -0.116 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 -10.147 2.166 -2.922 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -10.839 2.122 -0.185 0.00 0.00 +0.080 C ATOM 77 C LIG 1 -10.877 1.593 1.268 0.00 0.00 +0.039 C ATOM 78 C LIG 1 -10.410 2.806 2.092 0.00 0.00 +0.010 C ATOM 79 C LIG 1 -10.819 4.050 1.297 0.00 0.00 +0.002 C ATOM 80 C LIG 1 -11.345 3.558 -0.054 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 -12.249 1.035 1.630 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -12.540 -0.304 1.302 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -13.791 -0.862 1.575 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -14.775 -0.104 2.196 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -14.509 1.220 2.536 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -13.262 1.787 2.247 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19