REMARK Name = BDB062815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.533 0.251 -0.021 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.902 1.072 -1.150 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 0.952 2.411 -0.900 0.00 0.00 +0.328 C ATOM 4 O LIG 1 1.502 2.907 0.073 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 0.165 3.182 -1.978 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -0.024 4.602 -1.589 0.00 0.00 -0.282 N ATOM 7 C LIG 1 1.104 5.507 -1.810 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.696 5.374 -3.207 0.00 0.00 +0.019 C ATOM 9 C LIG 1 2.042 3.927 -3.524 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.950 4.990 -0.605 0.00 0.00 +0.288 C ATOM 11 O LIG 1 -0.945 6.086 -0.056 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -2.034 4.004 -0.198 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -1.687 2.885 0.181 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 -3.502 4.516 -0.226 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -4.270 3.351 0.134 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 -5.687 3.530 0.223 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -6.220 3.934 -1.148 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -5.501 5.175 -1.649 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -6.257 2.188 0.705 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.754 2.175 1.049 0.00 0.00 +0.147 C ATOM 21 C LIG 1 -8.378 0.791 1.271 0.00 0.00 -0.044 C ATOM 22 C LIG 1 -9.854 0.745 0.951 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -7.802 -0.351 1.703 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -6.437 -0.578 2.110 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -5.447 -1.050 1.337 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -5.537 -1.407 -0.060 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -6.153 -2.476 -0.586 0.00 0.00 -0.024 C ATOM 28 C LIG 1 -6.900 -3.571 0.142 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -8.335 -3.632 -0.392 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -6.200 -4.931 -0.069 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -4.940 -5.115 0.809 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -5.297 -5.789 2.132 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -3.907 -5.960 0.063 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -4.266 -6.938 -0.606 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -2.412 -5.631 0.192 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -1.970 -4.301 -0.482 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -1.955 -4.187 -2.000 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -2.929 -5.022 -2.788 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -1.153 -3.324 -2.664 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -0.121 -2.377 -2.090 0.00 0.00 +0.075 C ATOM 41 C LIG 1 1.060 -2.227 -3.054 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -0.756 -1.005 -1.854 0.00 0.00 +0.143 C ATOM 43 O LIG 1 -1.240 -0.347 -2.782 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 -3.969 5.002 -1.624 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -3.350 6.321 -2.100 0.00 0.00 +0.013 C ATOM 46 C LIG 1 0.811 3.044 -3.362 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -0.770 -0.457 -0.433 0.00 0.00 +0.119 C ENDROOT BRANCH 14 48 ATOM 48 O LIG 1 -3.735 5.503 0.763 0.00 0.00 -0.358 OA ATOM 49 H LIG 1 -3.617 5.029 1.602 0.00 0.00 +0.213 HD ENDBRANCH 14 48 BRANCH 36 50 ATOM 50 O LIG 1 -2.672 -3.168 0.027 0.00 0.00 -0.384 OA ATOM 51 H LIG 1 -3.335 -2.904 -0.633 0.00 0.00 +0.210 HD ENDBRANCH 36 50 BRANCH 35 52 ATOM 52 O LIG 1 -2.023 -5.610 1.573 0.00 0.00 -0.369 OA ATOM 53 C LIG 1 -1.774 -6.912 2.093 0.00 0.00 +0.195 C ENDBRANCH 35 52 BRANCH 1 54 ATOM 54 C LIG 1 1.705 -0.680 0.402 0.00 0.00 +0.027 C ATOM 55 C LIG 1 1.315 -1.550 1.605 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 2.974 0.153 0.702 0.00 0.00 +0.010 C BRANCH 56 61 ATOM 57 C LIG 1 5.931 -2.433 0.814 0.00 0.00 +0.147 C ATOM 58 C LIG 1 7.071 -1.418 1.042 0.00 0.00 +0.147 C ATOM 59 C LIG 1 6.610 -0.296 1.970 0.00 0.00 +0.034 C ATOM 60 C LIG 1 5.356 0.395 1.458 0.00 0.00 +0.006 C ATOM 61 C LIG 1 4.210 -0.603 1.230 0.00 0.00 -0.008 C ATOM 62 C LIG 1 4.668 -1.728 0.296 0.00 0.00 +0.037 C BRANCH 57 64 ATOM 63 C LIG 1 6.615 -4.663 0.353 0.00 0.00 +0.194 C ATOM 64 O LIG 1 6.305 -3.386 -0.192 0.00 0.00 -0.377 OA ENDBRANCH 57 64 BRANCH 58 65 ATOM 65 O LIG 1 8.191 -2.055 1.682 0.00 0.00 -0.374 OA BRANCH 65 66 ATOM 66 C LIG 1 9.310 -2.248 0.823 0.00 0.00 +0.161 C BRANCH 66 67 ATOM 67 C LIG 1 10.097 -0.956 0.587 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 10.607 -0.350 1.906 0.00 0.00 +0.087 C BRANCH 68 69 ATOM 69 N LIG 1 11.402 0.880 1.786 0.00 0.00 -0.295 NA ATOM 70 C LIG 1 12.721 0.706 1.149 0.00 0.00 +0.079 C ATOM 71 C LIG 1 13.788 0.946 2.221 0.00 0.00 +0.026 C ATOM 72 C LIG 1 12.940 1.646 -0.062 0.00 0.00 +0.178 C ATOM 73 O LIG 1 12.709 3.029 0.229 0.00 0.00 -0.377 OA ATOM 74 C LIG 1 11.578 3.250 1.085 0.00 0.00 +0.175 C ATOM 75 C LIG 1 10.657 2.025 1.240 0.00 0.00 +0.113 C ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 61 ENDBRANCH 54 56 ENDBRANCH 1 54 BRANCH 20 76 ATOM 76 O LIG 1 -7.968 2.917 2.255 0.00 0.00 -0.370 OA BRANCH 76 77 ATOM 77 C LIG 1 -8.488 4.238 2.084 0.00 0.00 +0.188 C BRANCH 77 78 ATOM 78 C LIG 1 -10.011 4.258 2.003 0.00 0.00 +0.184 C BRANCH 78 79 ATOM 79 O LIG 1 -10.452 3.921 0.688 0.00 0.00 -0.393 OA ATOM 80 H LIG 1 -11.417 3.843 0.734 0.00 0.00 +0.209 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 20 76 TORSDOF 16