REMARK Name = BDB006022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 -3.607 1.297 0.00 0.00 +0.015 C ATOM 2 C LIG 1 0.847 -3.775 2.823 0.00 0.00 +0.021 C ATOM 3 C LIG 1 0.445 -5.046 0.735 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 4.163 -1.504 -0.091 0.00 0.00 +0.133 A ATOM 5 C LIG 1 3.910 -2.787 -0.563 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.760 -3.462 -0.141 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.839 -2.859 0.739 0.00 0.00 -0.037 A ATOM 8 C LIG 1 2.103 -1.535 1.154 0.00 0.00 +0.008 A ATOM 9 C LIG 1 3.255 -0.857 0.741 0.00 0.00 +0.047 A BRANCH 4 10 ATOM 10 O LIG 1 5.306 -0.807 -0.504 0.00 0.00 -0.411 OA BRANCH 10 21 ATOM 11 C LIG 1 8.650 1.348 -1.864 0.00 0.00 +0.177 C ATOM 12 C LIG 1 9.540 2.261 -0.990 0.00 0.00 +0.238 C ATOM 13 O LIG 1 10.363 2.972 -1.596 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 9.581 2.263 0.385 0.00 0.00 -0.285 N ATOM 15 C LIG 1 8.834 1.473 1.371 0.00 0.00 +0.078 C ATOM 16 C LIG 1 9.215 2.103 2.725 0.00 0.00 +0.025 C ATOM 17 C LIG 1 9.488 3.555 2.384 0.00 0.00 +0.034 C ATOM 18 C LIG 1 9.153 -0.023 1.434 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.909 -0.824 0.165 0.00 0.00 +0.113 C ATOM 20 N LIG 1 7.616 -0.550 -0.441 0.00 0.00 -0.265 N ATOM 21 C LIG 1 6.513 -1.283 0.011 0.00 0.00 +0.408 C ATOM 22 O LIG 1 6.612 -2.218 0.803 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 10.167 3.465 1.020 0.00 0.00 +0.162 C ATOM 24 C LIG 1 7.423 0.650 -1.263 0.00 0.00 +0.142 C BRANCH 23 25 ATOM 25 C LIG 1 11.705 3.456 1.165 0.00 0.00 +0.234 C ATOM 26 N LIG 1 12.313 2.255 0.871 0.00 0.00 -0.303 N ATOM 27 H LIG 1 11.774 1.651 0.266 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 12.318 4.447 1.558 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 13.759 2.169 0.752 0.00 0.00 +0.134 C BRANCH 29 30 ATOM 30 C LIG 1 14.119 1.057 -0.230 0.00 0.00 -0.023 A ATOM 31 C LIG 1 13.964 -0.300 0.102 0.00 0.00 +0.006 A ATOM 32 C LIG 1 14.305 -1.300 -0.810 0.00 0.00 +0.000 A ATOM 33 C LIG 1 14.796 -0.958 -2.068 0.00 0.00 +0.000 A ATOM 34 C LIG 1 14.941 0.383 -2.419 0.00 0.00 +0.000 A ATOM 35 C LIG 1 14.598 1.383 -1.509 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 14.479 2.026 2.091 0.00 0.00 -0.023 A ATOM 37 C LIG 1 15.818 2.443 2.196 0.00 0.00 +0.006 A ATOM 38 C LIG 1 16.523 2.300 3.393 0.00 0.00 +0.000 A ATOM 39 C LIG 1 15.903 1.732 4.502 0.00 0.00 +0.000 A ATOM 40 C LIG 1 14.578 1.309 4.418 0.00 0.00 +0.000 A ATOM 41 C LIG 1 13.870 1.454 3.221 0.00 0.00 +0.006 A ENDBRANCH 29 36 ENDBRANCH 26 29 ENDBRANCH 23 25 BRANCH 11 43 ATOM 42 C LIG 1 9.172 -0.153 -3.779 0.00 0.00 +0.230 C ATOM 43 N LIG 1 9.576 0.511 -2.638 0.00 0.00 -0.301 N ATOM 44 H LIG 1 10.510 0.899 -2.706 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 7.990 -0.277 -4.090 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 10.315 -0.772 -4.617 0.00 0.00 +0.137 C ATOM 47 C LIG 1 11.300 -1.577 -3.770 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 48 C LIG 1 11.719 1.271 -4.905 0.00 0.00 +0.101 C ATOM 49 N LIG 1 10.953 0.206 -5.526 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 11.562 -0.309 -6.164 0.00 0.00 +0.122 HD ENDBRANCH 46 49 ENDBRANCH 42 46 ENDBRANCH 11 43 ENDBRANCH 10 21 ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 51 ATOM 51 C LIG 1 -0.728 -2.880 0.966 0.00 0.00 -0.037 A ATOM 52 C LIG 1 -1.746 -2.701 1.922 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -2.983 -2.155 1.569 0.00 0.00 +0.047 A ATOM 54 C LIG 1 -3.222 -1.795 0.247 0.00 0.00 +0.133 A ATOM 55 C LIG 1 -2.227 -1.911 -0.715 0.00 0.00 +0.047 A ATOM 56 C LIG 1 -0.991 -2.461 -0.357 0.00 0.00 +0.008 A BRANCH 54 57 ATOM 57 O LIG 1 -4.482 -1.296 -0.095 0.00 0.00 -0.411 OA BRANCH 57 58 ATOM 58 C LIG 1 -5.338 -2.292 -0.566 0.00 0.00 +0.408 C ATOM 59 N LIG 1 -6.650 -1.837 -0.757 0.00 0.00 -0.265 N ATOM 60 C LIG 1 -7.063 -0.518 -0.236 0.00 0.00 +0.142 C ATOM 61 C LIG 1 -8.527 -0.086 -0.438 0.00 0.00 +0.177 C ATOM 62 C LIG 1 -9.430 -0.818 0.570 0.00 0.00 +0.238 C ATOM 63 O LIG 1 -9.383 -0.629 1.781 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 -10.278 -1.747 -0.054 0.00 0.00 -0.285 N ATOM 65 C LIG 1 -9.860 -3.137 0.119 0.00 0.00 +0.078 C ATOM 66 C LIG 1 -10.536 -3.588 1.425 0.00 0.00 +0.025 C ATOM 67 C LIG 1 -11.762 -2.682 1.569 0.00 0.00 +0.034 C ATOM 68 C LIG 1 -8.353 -3.421 0.113 0.00 0.00 +0.041 C ATOM 69 C LIG 1 -11.676 -1.727 0.381 0.00 0.00 +0.162 C ATOM 70 C LIG 1 -7.651 -2.844 -1.119 0.00 0.00 +0.113 C ATOM 71 O LIG 1 -5.003 -3.454 -0.780 0.00 0.00 -0.226 OA BRANCH 61 72 ATOM 72 N LIG 1 -8.707 1.350 -0.190 0.00 0.00 -0.301 N ATOM 73 H LIG 1 -8.899 1.611 0.774 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 -9.220 2.171 -1.183 0.00 0.00 +0.230 C ATOM 75 O LIG 1 -9.380 1.767 -2.335 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 -9.522 3.618 -0.713 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -10.856 3.648 0.030 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 -9.571 4.570 -1.844 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 -9.954 5.458 -1.526 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 -8.253 4.799 -2.424 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 61 72 BRANCH 69 81 ATOM 81 C LIG 1 -12.394 -0.378 0.607 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -13.770 -0.485 0.591 0.00 0.00 -0.303 N ATOM 83 H LIG 1 -14.210 -1.353 0.314 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -11.814 0.684 0.809 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -14.644 0.659 0.796 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 -14.820 1.549 -0.435 0.00 0.00 -0.023 A ATOM 87 C LIG 1 -14.310 1.220 -1.701 0.00 0.00 +0.006 A ATOM 88 C LIG 1 -14.481 2.079 -2.789 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -15.169 3.280 -2.631 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -15.689 3.623 -1.388 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -15.513 2.769 -0.299 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 -15.965 0.140 1.363 0.00 0.00 -0.023 A ATOM 93 C LIG 1 -16.970 -0.390 0.534 0.00 0.00 +0.006 A ATOM 94 C LIG 1 -18.153 -0.888 1.081 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -18.345 -0.878 2.461 0.00 0.00 +0.000 A ATOM 96 C LIG 1 -17.353 -0.370 3.298 0.00 0.00 +0.000 A ATOM 97 C LIG 1 -16.169 0.132 2.754 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 69 81 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 1 51 TORSDOF 20