REMARK Name = BDB042324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.935 0.441 1.306 0.00 0.00 +0.038 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.477 0.003 1.689 0.00 0.00 +0.109 C BRANCH 2 3 ATOM 3 N LIG 1 -1.478 1.065 1.588 0.00 0.00 -0.302 N ATOM 4 C LIG 1 -2.531 1.131 0.673 0.00 0.00 +0.245 C ATOM 5 O LIG 1 -3.477 1.897 0.888 0.00 0.00 -0.273 OA ATOM 6 C LIG 1 -1.531 1.986 2.722 0.00 0.00 +0.132 C BRANCH 4 7 ATOM 7 C LIG 1 -2.462 0.351 -0.681 0.00 0.00 +0.218 C ATOM 8 O LIG 1 -1.831 -0.928 -0.724 0.00 0.00 -0.365 OA ATOM 9 C LIG 1 -2.728 -2.025 -0.929 0.00 0.00 +0.176 C ATOM 10 C LIG 1 -4.086 -1.807 -0.254 0.00 0.00 +0.112 C ATOM 11 N LIG 1 -4.824 -0.684 -0.863 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -3.858 0.333 -1.374 0.00 0.00 +0.125 C BRANCH 11 13 ATOM 13 C LIG 1 -5.800 -0.068 0.072 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 C LIG 1 -7.193 -0.769 0.198 0.00 0.00 +0.085 C ATOM 15 N LIG 1 -8.094 0.124 0.998 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 -8.199 -0.348 2.390 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -8.631 -1.834 2.575 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -10.121 -1.956 2.897 0.00 0.00 +0.025 C ATOM 19 N LIG 1 -8.321 -2.695 1.415 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -9.068 -2.612 0.728 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -7.082 -2.213 0.774 0.00 0.00 +0.101 C BRANCH 15 22 ATOM 22 C LIG 1 -9.422 0.317 0.375 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 C LIG 1 -9.397 1.252 -0.845 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -10.602 1.783 -1.295 0.00 0.00 -0.268 N ATOM 25 C LIG 1 -11.920 1.571 -0.966 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -12.723 2.400 -1.647 0.00 0.00 +0.048 A ATOM 27 N LIG 1 -14.079 2.398 -1.487 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -14.664 3.051 -1.992 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -14.728 1.546 -0.623 0.00 0.00 +0.253 A ATOM 30 C LIG 1 -13.853 0.580 0.121 0.00 0.00 +0.023 A ATOM 31 O LIG 1 -15.943 1.579 -0.477 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 -11.979 3.324 -2.568 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -12.425 3.182 -4.025 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -12.096 4.782 -2.108 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -12.516 0.622 -0.062 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -10.539 2.793 -2.375 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -8.345 1.541 -1.428 0.00 0.00 -0.274 OA BRANCH 30 38 ATOM 38 C LIG 1 -14.529 -0.370 1.068 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 -14.852 -1.708 0.440 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -16.012 -1.866 -0.334 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -16.306 -3.095 -0.925 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -15.441 -4.166 -0.744 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -15.723 -5.346 -1.311 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -14.285 -4.034 0.018 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -13.988 -2.806 0.609 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 1.096 0.742 -0.179 0.00 0.00 +0.106 C BRANCH 46 48 ATOM 47 C LIG 1 2.901 2.429 -0.310 0.00 0.00 +0.243 C ATOM 48 N LIG 1 2.465 1.120 -0.477 0.00 0.00 -0.313 N ATOM 49 H LIG 1 3.152 0.375 -0.545 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 2.139 3.356 -0.050 0.00 0.00 -0.273 OA BRANCH 47 53 ATOM 51 N LIG 1 6.533 1.966 0.828 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 5.054 2.033 0.851 0.00 0.00 +0.125 C ATOM 53 C LIG 1 4.427 2.593 -0.443 0.00 0.00 +0.217 C ATOM 54 O LIG 1 4.839 3.939 -0.702 0.00 0.00 -0.365 OA ATOM 55 C LIG 1 6.026 4.318 0.008 0.00 0.00 +0.176 C ATOM 56 C LIG 1 7.041 3.160 0.089 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 7.054 0.734 0.191 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 4.785 -3.088 -1.617 0.00 0.00 +0.025 C ATOM 59 C LIG 1 5.575 -1.992 -0.895 0.00 0.00 +0.065 C ATOM 60 N LIG 1 4.796 -1.497 0.264 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 4.156 -2.229 0.574 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 5.680 -1.185 1.405 0.00 0.00 +0.101 C ATOM 63 C LIG 1 7.061 -0.596 1.023 0.00 0.00 +0.085 C ATOM 64 N LIG 1 7.807 -1.706 0.384 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 7.041 -2.464 -0.619 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 9.205 -1.420 0.033 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 10.080 -2.681 -0.068 0.00 0.00 +0.234 C ATOM 68 N LIG 1 11.439 -2.561 0.196 0.00 0.00 -0.268 N ATOM 69 C LIG 1 12.283 -1.484 0.340 0.00 0.00 +0.057 A ATOM 70 C LIG 1 13.497 -1.882 0.742 0.00 0.00 +0.048 A ATOM 71 N LIG 1 14.504 -0.994 0.994 0.00 0.00 -0.324 N ATOM 72 H LIG 1 15.404 -1.308 1.333 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 14.352 0.367 0.855 0.00 0.00 +0.253 A ATOM 74 C LIG 1 13.026 0.826 0.312 0.00 0.00 +0.023 A ATOM 75 O LIG 1 15.249 1.148 1.151 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 13.607 -3.370 0.913 0.00 0.00 +0.023 C ATOM 77 C LIG 1 13.762 -3.754 2.389 0.00 0.00 +0.019 C ATOM 78 C LIG 1 14.736 -3.982 0.077 0.00 0.00 +0.019 C ATOM 79 C LIG 1 12.055 -0.085 0.088 0.00 0.00 +0.034 A ATOM 80 C LIG 1 12.221 -3.802 0.376 0.00 0.00 +0.126 C ATOM 81 O LIG 1 9.603 -3.785 -0.354 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 12.864 2.300 0.065 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 13.396 2.737 -1.283 0.00 0.00 -0.043 A ATOM 84 C LIG 1 14.725 3.174 -1.416 0.00 0.00 +0.007 A ATOM 85 C LIG 1 15.224 3.559 -2.661 0.00 0.00 +0.038 A ATOM 86 C LIG 1 14.395 3.507 -3.776 0.00 0.00 +0.123 A ATOM 87 F LIG 1 14.869 3.885 -4.971 0.00 0.00 -0.205 F ATOM 88 C LIG 1 13.081 3.068 -3.671 0.00 0.00 +0.038 A ATOM 89 C LIG 1 12.581 2.682 -2.425 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 47 53 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 18