REMARK Name = BDB042285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.107 0.009 1.229 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.460 -0.540 0.114 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.340 0.271 -0.695 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.549 1.608 -0.345 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.100 2.160 0.768 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.917 1.355 1.563 0.00 0.00 +0.014 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 -2.977 -1.598 1.610 0.00 0.00 -0.300 N ATOM 8 C LIG 1 -1.929 -0.831 2.130 0.00 0.00 +0.246 C ATOM 9 O LIG 1 -1.633 -0.815 3.323 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.708 -2.415 2.566 0.00 0.00 +0.132 C BRANCH 7 11 ATOM 11 C LIG 1 -3.624 -1.338 0.316 0.00 0.00 +0.111 C BRANCH 11 15 ATOM 12 N LIG 1 -7.035 1.156 -0.774 0.00 0.00 -0.301 NA ATOM 13 C LIG 1 -6.940 0.709 0.622 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -5.951 -0.440 0.842 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -4.552 -0.108 0.301 0.00 0.00 +0.009 C ATOM 16 C LIG 1 -4.656 0.440 -1.133 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -5.702 1.551 -1.250 0.00 0.00 +0.085 C BRANCH 12 18 ATOM 18 C LIG 1 -7.685 0.196 -1.686 0.00 0.00 +0.104 C BRANCH 18 24 ATOM 19 C LIG 1 -11.640 -3.502 -1.231 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -10.382 -2.781 -1.716 0.00 0.00 +0.065 C ATOM 21 N LIG 1 -10.772 -1.764 -2.713 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -11.599 -1.265 -2.396 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -9.682 -0.788 -2.867 0.00 0.00 +0.101 C ATOM 24 C LIG 1 -9.236 -0.045 -1.551 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -9.616 -0.767 -0.302 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -9.548 -2.226 -0.518 0.00 0.00 +0.103 C BRANCH 25 27 ATOM 27 C LIG 1 -10.942 -0.369 0.239 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.027 1.073 0.759 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.283 1.589 1.071 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.539 1.042 1.206 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.438 1.987 1.517 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.754 1.697 1.739 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.414 2.424 1.984 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.258 0.420 1.683 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.275 -0.658 1.321 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.433 0.185 1.938 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -13.850 3.363 1.617 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -14.072 3.995 2.995 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.384 4.282 0.511 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.979 -0.327 1.120 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -12.356 3.031 1.397 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.029 1.787 0.894 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -15.795 -2.069 1.286 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -16.526 -2.414 0.006 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -17.922 -2.290 -0.069 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -18.600 -2.599 -1.249 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -17.883 -3.030 -2.357 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -18.534 -3.325 -3.490 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -16.501 -3.155 -2.308 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -15.821 -2.847 -1.129 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 51 ATOM 51 C LIG 1 1.360 2.504 -1.197 0.00 0.00 +0.246 C ATOM 52 N LIG 1 2.716 2.240 -1.401 0.00 0.00 -0.300 N ATOM 53 C LIG 1 3.434 3.093 -2.338 0.00 0.00 +0.132 C ATOM 54 O LIG 1 0.774 3.467 -1.688 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 3.484 1.149 -0.788 0.00 0.00 +0.111 C BRANCH 55 56 ATOM 56 C LIG 1 3.821 1.365 0.703 0.00 0.00 +0.009 C ATOM 57 C LIG 1 4.466 0.101 1.297 0.00 0.00 +0.020 C ATOM 58 C LIG 1 5.891 -0.126 0.780 0.00 0.00 +0.085 C ATOM 59 N LIG 1 6.728 1.050 1.011 0.00 0.00 -0.301 NA ATOM 60 C LIG 1 6.183 2.285 0.452 0.00 0.00 +0.085 C ATOM 61 C LIG 1 4.763 2.550 0.959 0.00 0.00 +0.020 C BRANCH 59 62 ATOM 62 C LIG 1 8.161 0.824 0.749 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 8.633 0.202 -0.613 0.00 0.00 +0.085 C ATOM 64 N LIG 1 10.095 -0.103 -0.701 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 10.348 -0.841 -1.978 0.00 0.00 +0.103 C ATOM 66 C LIG 1 9.625 -0.265 -3.230 0.00 0.00 +0.065 C ATOM 67 C LIG 1 8.523 -1.193 -3.748 0.00 0.00 +0.025 C ATOM 68 N LIG 1 9.108 1.094 -2.996 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 9.926 1.665 -2.767 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 8.239 1.136 -1.801 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 10.611 -0.892 0.444 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 12.108 -1.211 0.276 0.00 0.00 +0.234 C ATOM 73 N LIG 1 12.997 -0.165 0.496 0.00 0.00 -0.268 N ATOM 74 C LIG 1 14.350 -0.172 0.250 0.00 0.00 +0.057 A ATOM 75 C LIG 1 14.917 0.997 0.570 0.00 0.00 +0.048 A ATOM 76 N LIG 1 16.250 1.224 0.380 0.00 0.00 -0.324 N ATOM 77 H LIG 1 16.670 2.113 0.616 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 17.097 0.280 -0.162 0.00 0.00 +0.253 A ATOM 79 C LIG 1 16.474 -1.043 -0.516 0.00 0.00 +0.023 A ATOM 80 O LIG 1 18.283 0.524 -0.359 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 13.938 1.993 1.115 0.00 0.00 +0.023 C ATOM 82 C LIG 1 13.849 3.247 0.241 0.00 0.00 +0.019 C ATOM 83 C LIG 1 14.258 2.369 2.565 0.00 0.00 +0.019 C ATOM 84 C LIG 1 15.151 -1.221 -0.317 0.00 0.00 +0.034 A ATOM 85 C LIG 1 12.624 1.166 1.029 0.00 0.00 +0.126 C ATOM 86 O LIG 1 12.443 -2.346 -0.077 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 17.363 -2.080 -1.139 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 18.123 -2.903 -0.123 0.00 0.00 -0.043 A ATOM 89 C LIG 1 19.429 -2.545 0.248 0.00 0.00 +0.007 A ATOM 90 C LIG 1 20.127 -3.297 1.193 0.00 0.00 +0.038 A ATOM 91 C LIG 1 19.517 -4.402 1.775 0.00 0.00 +0.123 A ATOM 92 F LIG 1 20.187 -5.123 2.684 0.00 0.00 -0.205 F ATOM 93 C LIG 1 18.221 -4.768 1.432 0.00 0.00 +0.038 A ATOM 94 C LIG 1 17.523 -4.019 0.483 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 18