REMARK Name = BDB042355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.386 -0.777 3.766 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.427 -0.220 2.481 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.614 0.590 2.017 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.719 0.871 2.830 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.775 0.303 4.107 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.733 -0.508 4.569 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.816 1.775 2.332 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -3.735 1.080 1.468 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -4.554 0.629 1.861 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.655 1.133 0.094 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -2.743 1.692 -0.513 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.793 0.382 -0.615 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.934 0.250 0.245 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -6.992 -0.490 -0.380 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.987 -0.445 -1.921 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -6.505 0.823 -2.488 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -5.164 1.129 -1.916 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -7.445 1.944 -2.264 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.664 2.048 -3.240 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.791 1.118 -2.876 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.510 0.734 -4.112 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.574 -0.004 -5.114 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.227 -0.084 -6.492 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.222 0.574 -5.258 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -7.591 0.047 -4.645 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.200 1.946 -4.731 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.691 1.791 -1.902 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -12.031 1.075 -1.654 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.006 -0.129 -0.968 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.095 -0.841 -0.520 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -12.729 -1.958 0.117 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -13.648 -2.797 0.683 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -13.364 -3.642 1.163 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.004 -2.547 0.655 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.427 -1.282 -0.041 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -15.809 -3.320 1.162 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -11.242 -2.149 0.151 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -10.812 -3.395 -0.630 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -10.697 -2.199 1.581 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.488 -0.503 -0.618 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -10.782 -0.852 -0.572 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -13.068 1.621 -2.046 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.895 -0.964 -0.070 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -17.325 -0.110 1.103 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -17.767 -0.703 2.292 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -18.126 0.086 3.387 0.00 0.00 +0.009 A ATOM 47 C LIG 1 -18.036 1.482 3.320 0.00 0.00 +0.017 A ATOM 48 C LIG 1 -17.594 2.075 2.130 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -17.239 1.288 1.033 0.00 0.00 +0.004 A BRANCH 47 50 ATOM 50 C LIG 1 -18.440 2.340 4.490 0.00 0.00 +0.372 C ATOM 51 F LIG 1 -17.651 3.440 4.638 0.00 0.00 -0.204 F ATOM 52 F LIG 1 -18.384 1.687 5.685 0.00 0.00 -0.204 F ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 1.497 -1.628 4.340 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 3.732 -1.268 3.326 0.00 0.00 +0.243 C ATOM 55 N LIG 1 2.541 -1.955 3.401 0.00 0.00 -0.309 N ATOM 56 H LIG 1 2.349 -2.604 2.641 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 4.076 -0.406 4.129 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 5.861 -0.685 0.161 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 5.020 -0.423 1.355 0.00 0.00 +0.125 C ATOM 60 C LIG 1 4.613 -1.690 2.138 0.00 0.00 +0.217 C ATOM 61 O LIG 1 3.931 -2.665 1.323 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 4.270 -2.580 -0.067 0.00 0.00 +0.176 C ATOM 63 C LIG 1 5.703 -2.079 -0.298 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 7.271 -0.309 0.384 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 10.646 0.575 -4.261 0.00 0.00 +0.025 C ATOM 66 C LIG 1 9.848 0.759 -2.971 0.00 0.00 +0.065 C ATOM 67 N LIG 1 8.420 0.519 -3.256 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 8.322 -0.414 -3.656 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 7.633 0.569 -2.009 0.00 0.00 +0.101 C ATOM 70 C LIG 1 8.184 -0.359 -0.881 0.00 0.00 +0.085 C ATOM 71 N LIG 1 9.637 -0.132 -0.581 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 10.381 -0.192 -1.867 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 9.877 1.149 0.133 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 11.374 1.429 0.353 0.00 0.00 +0.234 C ATOM 75 N LIG 1 12.027 0.660 1.309 0.00 0.00 -0.268 N ATOM 76 C LIG 1 13.366 0.706 1.623 0.00 0.00 +0.057 A ATOM 77 C LIG 1 13.690 -0.201 2.550 0.00 0.00 +0.048 A ATOM 78 N LIG 1 14.973 -0.346 2.997 0.00 0.00 -0.324 N ATOM 79 H LIG 1 15.210 -1.035 3.698 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 16.019 0.421 2.525 0.00 0.00 +0.253 A ATOM 81 C LIG 1 15.668 1.441 1.476 0.00 0.00 +0.023 A ATOM 82 O LIG 1 17.160 0.281 2.954 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 12.515 -1.012 3.009 0.00 0.00 +0.023 C ATOM 84 C LIG 1 12.227 -0.804 4.499 0.00 0.00 +0.019 C ATOM 85 C LIG 1 12.692 -2.502 2.697 0.00 0.00 +0.019 C ATOM 86 C LIG 1 14.383 1.563 1.080 0.00 0.00 +0.034 A ATOM 87 C LIG 1 11.390 -0.393 2.132 0.00 0.00 +0.126 C ATOM 88 O LIG 1 11.923 2.298 -0.331 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 16.777 2.308 0.955 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 17.529 1.679 -0.197 0.00 0.00 -0.043 A ATOM 91 C LIG 1 17.019 1.745 -1.501 0.00 0.00 +0.004 A ATOM 92 C LIG 1 17.706 1.149 -2.562 0.00 0.00 +0.009 A ATOM 93 C LIG 1 18.912 0.472 -2.339 0.00 0.00 +0.017 A ATOM 94 C LIG 1 19.426 0.414 -1.036 0.00 0.00 +0.009 A ATOM 95 C LIG 1 18.735 1.003 0.026 0.00 0.00 +0.004 A BRANCH 93 96 ATOM 96 C LIG 1 19.664 -0.160 -3.480 0.00 0.00 +0.372 C ATOM 97 F LIG 1 18.907 -0.323 -4.604 0.00 0.00 -0.204 F ATOM 98 F LIG 1 20.744 0.578 -3.866 0.00 0.00 -0.204 F ENDBRANCH 93 96 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 20