REMARK Name = BDB002078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.357 1.754 0.424 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.671 2.223 -1.026 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -0.620 1.766 -2.061 0.00 0.00 +0.019 C ATOM 4 C LIG 1 -1.779 3.750 -1.155 0.00 0.00 +0.019 C ATOM 5 C LIG 1 -3.020 1.513 -1.281 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -2.980 0.260 -0.368 0.00 0.00 +0.180 C ATOM 7 O LIG 1 -1.768 0.380 0.430 0.00 0.00 -0.340 OA ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.187 2.499 1.518 0.00 0.00 +0.097 C BRANCH 8 9 ATOM 9 C LIG 1 -1.895 1.976 2.942 0.00 0.00 +0.119 C BRANCH 9 10 ATOM 10 O LIG 1 -0.646 2.493 3.408 0.00 0.00 -0.392 OA ATOM 11 H LIG 1 -0.023 2.419 2.659 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 12 C LIG 1 -3.143 3.878 4.137 0.00 0.00 +0.006 C ATOM 13 C LIG 1 -2.974 2.374 3.957 0.00 0.00 +0.028 C ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 14 ATOM 14 O LIG 1 -3.228 1.188 -2.641 0.00 0.00 -0.280 OA BRANCH 14 15 ATOM 15 P LIG 1 -4.104 2.156 -3.566 0.00 0.00 +0.473 P ATOM 16 O LIG 1 -3.446 3.379 -4.095 0.00 0.00 -0.228 OA BRANCH 15 17 ATOM 17 O LIG 1 -4.604 1.167 -4.715 0.00 0.00 -0.303 OA ATOM 18 H LIG 1 -3.949 1.097 -5.433 0.00 0.00 +0.222 HD ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 O LIG 1 -5.455 2.411 -2.758 0.00 0.00 -0.303 OA ATOM 20 H LIG 1 -6.102 2.896 -3.304 0.00 0.00 +0.222 HD ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 5 14 BRANCH 6 21 ATOM 21 C LIG 1 -3.048 -1.139 -1.027 0.00 0.00 +0.152 C BRANCH 21 22 ATOM 22 O LIG 1 -2.909 -2.157 -0.016 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -1.608 -2.731 0.033 0.00 0.00 +0.194 C ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -4.349 -1.458 -1.796 0.00 0.00 +0.066 C BRANCH 24 25 ATOM 25 C LIG 1 -5.506 -2.128 -1.023 0.00 0.00 +0.122 C BRANCH 25 26 ATOM 26 O LIG 1 -6.507 -2.496 -1.980 0.00 0.00 -0.391 OA ATOM 27 H LIG 1 -6.111 -3.142 -2.590 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -6.159 -1.313 0.132 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -7.261 -2.170 0.778 0.00 0.00 +0.013 C BRANCH 28 30 ATOM 30 C LIG 1 -6.684 0.084 -0.301 0.00 0.00 +0.129 C ATOM 31 C LIG 1 -7.051 1.103 0.786 0.00 0.00 +0.032 C ATOM 32 C LIG 1 -6.379 0.943 2.142 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -8.567 1.039 0.814 0.00 0.00 +0.098 C ATOM 34 BR LIG 1 -9.307 2.684 1.563 0.00 0.00 -0.084 Br ATOM 35 C LIG 1 -8.949 0.750 -0.654 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -9.002 1.997 -1.558 0.00 0.00 +0.047 C ATOM 37 O LIG 1 -7.835 -0.037 -1.149 0.00 0.00 -0.364 OA BRANCH 35 38 ATOM 38 C LIG 1 -10.229 -0.090 -0.863 0.00 0.00 -0.040 C ATOM 39 C LIG 1 -11.273 -0.048 -0.004 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -10.219 -0.946 -2.114 0.00 0.00 +0.042 C BRANCH 39 41 ATOM 41 C LIG 1 -12.501 -0.819 -0.068 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -13.524 -0.611 0.779 0.00 0.00 +0.004 C BRANCH 42 43 ATOM 43 C LIG 1 -14.795 -1.337 0.803 0.00 0.00 -0.040 C ATOM 44 C LIG 1 -15.741 -0.959 1.689 0.00 0.00 +0.092 C ATOM 45 C LIG 1 -14.979 -2.481 -0.164 0.00 0.00 +0.044 C BRANCH 44 46 ATOM 46 C LIG 1 -17.014 -1.576 1.827 0.00 0.00 +0.092 C ATOM 47 N LIG 1 -18.057 -2.067 1.951 0.00 0.00 -0.191 NA ENDBRANCH 44 46 ENDBRANCH 42 43 ENDBRANCH 39 41 ENDBRANCH 35 38 ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 6 21 BRANCH 1 48 ATOM 48 O LIG 1 0.007 1.946 0.816 0.00 0.00 -0.348 OA BRANCH 48 49 ATOM 49 C LIG 1 0.959 0.949 0.444 0.00 0.00 +0.167 C BRANCH 49 50 ATOM 50 C LIG 1 1.808 0.611 1.674 0.00 0.00 +0.055 C BRANCH 50 51 ATOM 51 C LIG 1 3.008 -0.273 1.469 0.00 0.00 -0.022 C ATOM 52 C LIG 1 3.406 -0.878 0.336 0.00 0.00 +0.027 C BRANCH 52 53 ATOM 53 C LIG 1 4.585 -1.666 0.222 0.00 0.00 +0.102 A ATOM 54 N LIG 1 5.447 -1.856 1.271 0.00 0.00 -0.214 NA ATOM 55 C LIG 1 6.410 -2.593 0.750 0.00 0.00 +0.199 A ATOM 56 O LIG 1 6.227 -2.912 -0.572 0.00 0.00 -0.447 OA ATOM 57 C LIG 1 5.048 -2.310 -0.897 0.00 0.00 +0.225 A BRANCH 55 58 ATOM 58 C LIG 1 7.656 -3.110 1.392 0.00 0.00 +0.073 C ATOM 59 C LIG 1 7.389 -4.494 1.991 0.00 0.00 +0.017 C BRANCH 58 60 ATOM 60 C LIG 1 8.184 -2.158 2.481 0.00 0.00 +0.031 C BRANCH 60 61 ATOM 61 C LIG 1 8.534 -0.756 1.975 0.00 0.00 +0.105 C BRANCH 61 62 ATOM 62 N LIG 1 9.532 -0.761 0.927 0.00 0.00 -0.313 N ATOM 63 H LIG 1 9.351 -0.216 0.083 0.00 0.00 +0.149 HD ATOM 64 C LIG 1 10.879 -0.914 1.194 0.00 0.00 +0.244 C ATOM 65 O LIG 1 11.328 -1.227 2.293 0.00 0.00 -0.273 OA BRANCH 64 66 ATOM 66 C LIG 1 11.755 -0.683 -0.048 0.00 0.00 +0.230 C BRANCH 66 67 ATOM 67 O LIG 1 11.177 0.375 -0.824 0.00 0.00 -0.380 OA ATOM 68 H LIG 1 11.935 0.782 -1.300 0.00 0.00 +0.211 HD ENDBRANCH 66 67 BRANCH 66 69 ATOM 69 C LIG 1 13.223 -0.407 0.366 0.00 0.00 +0.171 C BRANCH 69 70 ATOM 70 O LIG 1 13.335 0.793 1.147 0.00 0.00 -0.387 OA ATOM 71 H LIG 1 12.803 0.653 1.954 0.00 0.00 +0.210 HD ENDBRANCH 69 70 BRANCH 69 72 ATOM 72 C LIG 1 14.185 -0.340 -0.866 0.00 0.00 +0.113 C BRANCH 72 73 ATOM 73 N LIG 1 13.702 0.644 -1.892 0.00 0.00 -0.301 NA ATOM 74 C LIG 1 14.086 0.231 -3.248 0.00 0.00 +0.105 C ATOM 75 C LIG 1 14.163 2.018 -1.661 0.00 0.00 +0.105 C ENDBRANCH 72 73 BRANCH 72 76 ATOM 76 C LIG 1 15.644 -0.167 -0.364 0.00 0.00 +0.181 C BRANCH 76 77 ATOM 77 O LIG 1 16.567 -0.411 -1.430 0.00 0.00 -0.381 OA ATOM 78 C LIG 1 17.908 -0.160 -1.032 0.00 0.00 +0.194 C ENDBRANCH 76 77 ENDBRANCH 72 76 ENDBRANCH 69 72 ENDBRANCH 66 69 ENDBRANCH 64 66 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 55 58 ENDBRANCH 52 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 36