REMARK Name = BDB057766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.280 -0.574 -0.524 0.00 0.00 -0.060 C ATOM 2 C LIG 1 0.111 -0.826 -0.644 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.371 -1.211 -0.803 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -2.508 -1.569 -0.949 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -3.868 -2.081 -1.154 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -4.845 -1.045 -1.060 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.950 -0.214 -2.224 0.00 0.00 +0.144 C ATOM 8 C LIG 1 -5.720 -0.878 -3.402 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -5.959 0.110 -4.532 0.00 0.00 -0.022 A ATOM 10 C LIG 1 -5.985 1.501 -4.301 0.00 0.00 -0.042 A ATOM 11 C LIG 1 -6.219 2.372 -5.379 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.433 1.876 -6.667 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.432 0.501 -6.890 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.695 2.088 -2.941 0.00 0.00 +0.038 C ATOM 15 C LIG 1 -6.202 -0.379 -5.830 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.680 1.067 -1.806 0.00 0.00 +0.038 C BRANCH 8 17 ATOM 17 N LIG 1 -7.010 -1.426 -2.995 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -7.803 -0.799 -2.940 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -7.154 -2.692 -2.482 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -6.247 -3.524 -2.449 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -8.586 -3.057 -2.051 0.00 0.00 +0.162 C ATOM 22 N LIG 1 -9.541 -1.937 -2.033 0.00 0.00 -0.288 N ATOM 23 C LIG 1 -9.799 -1.041 -1.021 0.00 0.00 +0.237 C ATOM 24 O LIG 1 -10.736 -0.236 -1.125 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 -10.454 -2.013 -3.164 0.00 0.00 +0.109 C ATOM 26 C LIG 1 -9.876 -3.088 -4.067 0.00 0.00 +0.021 C ATOM 27 C LIG 1 -9.189 -4.023 -3.077 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 C LIG 1 -8.915 -1.014 0.255 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 N LIG 1 -8.982 0.407 0.626 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -9.834 0.889 0.340 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -7.981 1.107 1.266 0.00 0.00 +0.230 C ATOM 32 O LIG 1 -6.911 0.593 1.584 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -8.350 2.593 1.496 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -7.973 3.374 0.240 0.00 0.00 +0.034 C BRANCH 33 35 ATOM 35 N LIG 1 -7.678 3.200 2.663 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -7.968 4.175 2.741 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 -8.002 2.515 3.908 0.00 0.00 +0.101 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -9.380 -1.975 1.417 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -9.811 -1.216 2.698 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -8.196 -2.882 1.817 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -10.570 -2.879 1.022 0.00 0.00 +0.013 C ENDBRANCH 28 38 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 8 17 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 42 ATOM 42 C LIG 1 2.708 -0.287 -0.361 0.00 0.00 +0.249 C BRANCH 42 43 ATOM 43 O LIG 1 2.902 1.064 0.049 0.00 0.00 -0.362 OA BRANCH 43 45 ATOM 44 C LIG 1 3.996 0.839 2.282 0.00 0.00 +0.132 C ATOM 45 C LIG 1 2.742 1.262 1.461 0.00 0.00 +0.144 C ATOM 46 C LIG 1 2.458 2.750 1.673 0.00 0.00 +0.038 C ATOM 47 C LIG 1 2.126 3.035 3.132 0.00 0.00 +0.038 C ATOM 48 C LIG 1 3.083 2.388 4.101 0.00 0.00 -0.042 A ATOM 49 C LIG 1 3.083 2.817 5.439 0.00 0.00 +0.004 A ATOM 50 C LIG 1 3.928 2.231 6.378 0.00 0.00 +0.000 A ATOM 51 C LIG 1 4.782 1.201 5.998 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.787 0.756 4.676 0.00 0.00 +0.006 A ATOM 53 C LIG 1 3.934 1.335 3.717 0.00 0.00 -0.022 A BRANCH 44 55 ATOM 54 C LIG 1 6.018 0.556 0.850 0.00 0.00 +0.234 C ATOM 55 N LIG 1 5.231 1.328 1.677 0.00 0.00 -0.304 N ATOM 56 H LIG 1 5.489 2.290 1.854 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 5.752 -0.613 0.576 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 9.171 -0.078 0.691 0.00 0.00 +0.237 C ATOM 59 N LIG 1 8.256 0.418 -0.209 0.00 0.00 -0.288 N ATOM 60 C LIG 1 7.206 1.326 0.241 0.00 0.00 +0.162 C ATOM 61 C LIG 1 6.771 2.073 -1.020 0.00 0.00 +0.033 C ATOM 62 C LIG 1 7.083 1.081 -2.134 0.00 0.00 +0.021 C ATOM 63 C LIG 1 8.368 0.427 -1.657 0.00 0.00 +0.109 C ATOM 64 O LIG 1 9.119 0.223 1.892 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 10.277 -1.033 0.173 0.00 0.00 +0.164 C BRANCH 65 67 ATOM 66 C LIG 1 12.325 0.344 0.423 0.00 0.00 +0.230 C ATOM 67 N LIG 1 11.483 -0.637 0.917 0.00 0.00 -0.302 N ATOM 68 H LIG 1 11.374 -0.651 1.928 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 12.234 0.799 -0.718 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 13.378 0.825 1.447 0.00 0.00 +0.137 C ATOM 71 C LIG 1 12.742 1.858 2.373 0.00 0.00 +0.034 C BRANCH 70 73 ATOM 72 C LIG 1 15.386 0.428 0.139 0.00 0.00 +0.101 C ATOM 73 N LIG 1 14.544 1.436 0.773 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 14.184 2.057 0.044 0.00 0.00 +0.122 HD ENDBRANCH 70 73 ENDBRANCH 66 70 ENDBRANCH 65 67 BRANCH 65 75 ATOM 75 C LIG 1 9.941 -2.548 0.379 0.00 0.00 -0.011 C ATOM 76 C LIG 1 8.751 -2.971 -0.505 0.00 0.00 +0.013 C ATOM 77 C LIG 1 11.166 -3.387 -0.048 0.00 0.00 +0.013 C ATOM 78 C LIG 1 9.596 -2.895 1.841 0.00 0.00 +0.013 C ENDBRANCH 65 75 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 44 55 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 21