REMARK Name = BDB042248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.138 -0.026 -0.599 0.00 0.00 +0.233 C ATOM 2 O LIG 1 -0.412 -0.007 -1.695 0.00 0.00 -0.283 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.654 2.305 0.113 0.00 0.00 +0.121 A ATOM 4 C LIG 1 3.065 2.284 -1.149 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.928 1.506 -1.371 0.00 0.00 +0.015 A ATOM 6 C LIG 1 1.367 0.762 -0.324 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.952 0.810 0.948 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.094 1.587 1.166 0.00 0.00 +0.046 A BRANCH 3 9 ATOM 9 O LIG 1 4.739 3.116 0.287 0.00 0.00 -0.489 OA BRANCH 9 10 ATOM 10 C LIG 1 5.941 2.402 0.616 0.00 0.00 +0.261 C BRANCH 10 13 ATOM 11 N LIG 1 9.145 1.752 -0.690 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 7.921 1.019 -0.284 0.00 0.00 +0.119 C ATOM 13 C LIG 1 6.564 1.701 -0.613 0.00 0.00 +0.170 C ATOM 14 O LIG 1 6.687 2.581 -1.742 0.00 0.00 -0.371 OA ATOM 15 C LIG 1 7.664 3.612 -1.569 0.00 0.00 +0.175 C ATOM 16 C LIG 1 8.866 3.198 -0.703 0.00 0.00 +0.112 C BRANCH 11 17 ATOM 17 C LIG 1 9.618 1.304 -2.024 0.00 0.00 +0.104 C BRANCH 17 23 ATOM 18 C LIG 1 13.618 -0.821 -3.962 0.00 0.00 +0.025 C ATOM 19 C LIG 1 12.703 0.409 -3.905 0.00 0.00 +0.065 C ATOM 20 N LIG 1 11.337 0.086 -4.365 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 11.387 -0.475 -5.214 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 10.595 -0.655 -3.334 0.00 0.00 +0.101 C ATOM 23 C LIG 1 10.562 0.052 -1.947 0.00 0.00 +0.085 C ATOM 24 N LIG 1 11.964 0.289 -1.486 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 12.724 1.061 -2.496 0.00 0.00 +0.103 C BRANCH 24 26 ATOM 26 C LIG 1 12.024 0.936 -0.160 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 13.453 0.935 0.413 0.00 0.00 +0.234 C ATOM 28 N LIG 1 13.969 -0.289 0.824 0.00 0.00 -0.268 N ATOM 29 C LIG 1 15.194 -0.509 1.408 0.00 0.00 +0.057 A ATOM 30 C LIG 1 15.399 -1.807 1.653 0.00 0.00 +0.048 A ATOM 31 N LIG 1 16.549 -2.256 2.238 0.00 0.00 -0.324 N ATOM 32 H LIG 1 16.693 -3.240 2.424 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 17.570 -1.411 2.620 0.00 0.00 +0.253 A ATOM 34 C LIG 1 17.357 0.052 2.341 0.00 0.00 +0.023 A ATOM 35 O LIG 1 18.580 -1.839 3.167 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 14.250 -2.672 1.226 0.00 0.00 +0.023 C ATOM 37 C LIG 1 13.608 -3.395 2.413 0.00 0.00 +0.019 C ATOM 38 C LIG 1 14.667 -3.675 0.144 0.00 0.00 +0.019 C ATOM 39 C LIG 1 16.200 0.451 1.773 0.00 0.00 +0.034 A ATOM 40 C LIG 1 13.292 -1.595 0.645 0.00 0.00 +0.126 C ATOM 41 O LIG 1 14.068 2.002 0.487 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 18.439 1.001 2.771 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 19.489 1.226 1.706 0.00 0.00 -0.043 A ATOM 44 C LIG 1 20.602 0.376 1.612 0.00 0.00 +0.007 A ATOM 45 C LIG 1 21.565 0.579 0.622 0.00 0.00 +0.038 A ATOM 46 C LIG 1 21.413 1.628 -0.276 0.00 0.00 +0.123 A ATOM 47 F LIG 1 22.339 1.825 -1.225 0.00 0.00 -0.205 F ATOM 48 C LIG 1 20.314 2.476 -0.207 0.00 0.00 +0.038 A ATOM 49 C LIG 1 19.350 2.275 0.781 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 1 6 BRANCH 1 50 ATOM 50 C LIG 1 -0.492 -0.835 0.511 0.00 0.00 +0.233 C ATOM 51 O LIG 1 0.129 -1.793 0.955 0.00 0.00 -0.283 OA BRANCH 50 52 ATOM 52 C LIG 1 -1.811 -0.428 1.060 0.00 0.00 +0.026 A ATOM 53 C LIG 1 -2.325 -1.135 2.152 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -3.565 -0.785 2.693 0.00 0.00 +0.046 A ATOM 55 C LIG 1 -4.311 0.264 2.148 0.00 0.00 +0.121 A ATOM 56 C LIG 1 -3.786 0.984 1.079 0.00 0.00 +0.046 A ATOM 57 C LIG 1 -2.544 0.640 0.531 0.00 0.00 +0.015 A BRANCH 55 58 ATOM 58 O LIG 1 -5.518 0.474 2.749 0.00 0.00 -0.489 OA BRANCH 58 59 ATOM 59 C LIG 1 -6.516 1.238 2.063 0.00 0.00 +0.261 C BRANCH 59 60 ATOM 60 C LIG 1 -7.241 0.472 0.936 0.00 0.00 +0.170 C ATOM 61 O LIG 1 -6.473 0.573 -0.277 0.00 0.00 -0.371 OA ATOM 62 C LIG 1 -7.100 -0.129 -1.357 0.00 0.00 +0.175 C ATOM 63 C LIG 1 -7.345 -1.606 -1.005 0.00 0.00 +0.112 C ATOM 64 N LIG 1 -8.133 -1.805 0.232 0.00 0.00 -0.296 NA ATOM 65 C LIG 1 -7.503 -1.006 1.309 0.00 0.00 +0.119 C BRANCH 64 66 ATOM 66 C LIG 1 -9.568 -1.509 0.076 0.00 0.00 +0.104 C BRANCH 66 67 ATOM 67 C LIG 1 -10.369 -2.502 -0.837 0.00 0.00 +0.085 C ATOM 68 N LIG 1 -11.831 -2.206 -1.020 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -12.619 -3.455 -1.145 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -11.919 -4.614 -1.899 0.00 0.00 +0.065 C ATOM 71 C LIG 1 -11.749 -4.310 -3.389 0.00 0.00 +0.025 C ATOM 72 N LIG 1 -10.612 -4.986 -1.338 0.00 0.00 -0.311 NA ATOM 73 H LIG 1 -10.676 -5.881 -0.856 0.00 0.00 +0.122 HD ATOM 74 C LIG 1 -10.095 -3.975 -0.401 0.00 0.00 +0.101 C BRANCH 68 75 ATOM 75 C LIG 1 -12.427 -1.289 -0.024 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 -13.888 -0.869 -0.324 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -14.530 -0.205 0.724 0.00 0.00 -0.268 N ATOM 78 C LIG 1 -15.852 0.176 0.761 0.00 0.00 +0.057 A ATOM 79 C LIG 1 -16.134 0.883 1.860 0.00 0.00 +0.048 A ATOM 80 N LIG 1 -17.391 1.360 2.105 0.00 0.00 -0.324 N ATOM 81 H LIG 1 -17.597 1.899 2.936 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 -18.451 1.144 1.248 0.00 0.00 +0.253 A ATOM 83 C LIG 1 -18.147 0.344 0.010 0.00 0.00 +0.023 A ATOM 84 O LIG 1 -19.572 1.571 1.498 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 -14.943 1.077 2.752 0.00 0.00 +0.023 C ATOM 86 C LIG 1 -15.161 0.466 4.139 0.00 0.00 +0.019 C ATOM 87 C LIG 1 -14.557 2.555 2.869 0.00 0.00 +0.019 C ATOM 88 C LIG 1 -16.894 -0.116 -0.183 0.00 0.00 +0.034 A ATOM 89 C LIG 1 -13.869 0.282 1.958 0.00 0.00 +0.126 C ATOM 90 O LIG 1 -14.432 -1.094 -1.407 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 -19.287 0.049 -0.922 0.00 0.00 +0.075 C BRANCH 91 92 ATOM 92 C LIG 1 -19.466 1.108 -1.986 0.00 0.00 -0.043 A ATOM 93 C LIG 1 -18.717 1.055 -3.173 0.00 0.00 +0.007 A ATOM 94 C LIG 1 -18.872 2.041 -4.148 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -19.770 3.080 -3.938 0.00 0.00 +0.123 A ATOM 96 F LIG 1 -19.916 4.026 -4.875 0.00 0.00 -0.205 F ATOM 97 C LIG 1 -20.514 3.155 -2.767 0.00 0.00 +0.038 A ATOM 98 C LIG 1 -20.360 2.172 -1.788 0.00 0.00 +0.007 A ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 68 75 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 21