REMARK Name = BDB002077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.162 -2.222 -0.159 0.00 0.00 +0.132 C ATOM 2 C LIG 1 1.443 -3.153 1.044 0.00 0.00 +0.056 C ATOM 3 C LIG 1 2.753 -2.831 1.780 0.00 0.00 +0.014 C ATOM 4 C LIG 1 0.271 -3.070 2.034 0.00 0.00 +0.187 C ATOM 5 C LIG 1 -1.045 -3.347 1.322 0.00 0.00 +0.110 C ATOM 6 C LIG 1 -1.267 -2.468 0.088 0.00 0.00 +0.182 C ATOM 7 C LIG 1 -1.847 -1.035 0.295 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -1.615 -0.138 -0.940 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -1.335 -0.255 1.512 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -3.334 -1.370 0.490 0.00 0.00 +0.172 C ATOM 11 C LIG 1 -3.591 -2.524 -0.480 0.00 0.00 +0.180 C ATOM 12 O LIG 1 -2.303 -3.158 -0.660 0.00 0.00 -0.339 OA ATOM 13 O LIG 1 -0.115 -2.506 -0.741 0.00 0.00 -0.344 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 2.146 -2.385 -1.344 0.00 0.00 +0.059 C BRANCH 14 16 ATOM 15 C LIG 1 4.628 -2.669 -1.486 0.00 0.00 +0.027 C ATOM 16 C LIG 1 3.561 -1.936 -1.127 0.00 0.00 -0.022 C BRANCH 15 20 ATOM 17 C LIG 1 7.658 -1.234 -0.550 0.00 0.00 +0.199 A ATOM 18 O LIG 1 8.189 -2.217 -1.341 0.00 0.00 -0.447 OA ATOM 19 C LIG 1 7.097 -2.896 -1.796 0.00 0.00 +0.225 A ATOM 20 C LIG 1 5.983 -2.293 -1.278 0.00 0.00 +0.102 A ATOM 21 N LIG 1 6.341 -1.234 -0.487 0.00 0.00 -0.214 NA BRANCH 17 22 ATOM 22 C LIG 1 8.631 -0.295 0.085 0.00 0.00 +0.073 C ATOM 23 C LIG 1 8.352 -0.174 1.586 0.00 0.00 +0.017 C BRANCH 22 24 ATOM 24 C LIG 1 8.574 1.067 -0.629 0.00 0.00 +0.031 C BRANCH 24 25 ATOM 25 C LIG 1 9.741 1.996 -0.290 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 26 C LIG 1 11.456 1.395 -1.966 0.00 0.00 +0.244 C ATOM 27 N LIG 1 11.029 1.448 -0.660 0.00 0.00 -0.313 N ATOM 28 H LIG 1 11.728 1.294 0.068 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 10.755 1.715 -2.929 0.00 0.00 -0.273 OA BRANCH 26 30 ATOM 30 C LIG 1 12.861 0.814 -2.180 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 O LIG 1 12.998 0.408 -3.559 0.00 0.00 -0.380 OA ATOM 32 H LIG 1 12.166 0.690 -3.998 0.00 0.00 +0.211 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 14.010 1.796 -1.879 0.00 0.00 +0.171 C BRANCH 33 34 ATOM 34 O LIG 1 14.045 2.791 -2.922 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 13.948 2.292 -3.757 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 13.982 2.492 -0.483 0.00 0.00 +0.113 C BRANCH 36 37 ATOM 37 N LIG 1 13.701 1.512 0.618 0.00 0.00 -0.301 NA ATOM 38 C LIG 1 13.360 2.184 1.882 0.00 0.00 +0.105 C ATOM 39 C LIG 1 14.807 0.580 0.860 0.00 0.00 +0.105 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 15.255 3.379 -0.343 0.00 0.00 +0.181 C BRANCH 40 42 ATOM 41 C LIG 1 16.363 5.012 0.949 0.00 0.00 +0.194 C ATOM 42 O LIG 1 15.190 4.216 0.817 0.00 0.00 -0.381 OA ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 15 20 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 4 43 ATOM 43 O LIG 1 0.462 -4.055 3.074 0.00 0.00 -0.461 OA BRANCH 43 44 ATOM 44 C LIG 1 -0.205 -3.819 4.237 0.00 0.00 +0.304 C ATOM 45 O LIG 1 -0.961 -2.880 4.441 0.00 0.00 -0.251 OA ATOM 46 C LIG 1 0.083 -4.901 5.233 0.00 0.00 +0.136 C ENDBRANCH 43 44 ENDBRANCH 4 43 BRANCH 10 47 ATOM 47 O LIG 1 -4.213 -0.275 0.373 0.00 0.00 -0.280 OA BRANCH 47 48 ATOM 48 P LIG 1 -5.275 -0.019 1.541 0.00 0.00 +0.473 P ATOM 49 O LIG 1 -4.790 0.632 2.785 0.00 0.00 -0.228 OA BRANCH 48 50 ATOM 50 O LIG 1 -6.469 0.769 0.836 0.00 0.00 -0.303 OA ATOM 51 H LIG 1 -7.184 0.952 1.484 0.00 0.00 +0.222 HD ENDBRANCH 48 50 BRANCH 48 52 ATOM 52 O LIG 1 -5.991 -1.436 1.736 0.00 0.00 -0.303 OA ATOM 53 H LIG 1 -6.483 -1.730 0.951 0.00 0.00 +0.222 HD ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 10 47 BRANCH 11 54 ATOM 54 C LIG 1 -4.227 -2.288 -1.885 0.00 0.00 +0.152 C BRANCH 54 55 ATOM 55 O LIG 1 -4.635 -3.583 -2.379 0.00 0.00 -0.377 OA ATOM 56 C LIG 1 -3.720 -4.130 -3.323 0.00 0.00 +0.194 C ENDBRANCH 54 55 BRANCH 54 57 ATOM 57 C LIG 1 -5.485 -1.402 -1.878 0.00 0.00 +0.066 C BRANCH 57 58 ATOM 58 C LIG 1 -6.287 -1.418 -3.189 0.00 0.00 +0.122 C BRANCH 58 59 ATOM 59 C LIG 1 -7.636 -0.629 -3.132 0.00 0.00 +0.044 C ATOM 60 C LIG 1 -7.423 0.885 -2.969 0.00 0.00 +0.013 C BRANCH 59 61 ATOM 61 C LIG 1 -8.606 -1.180 -2.047 0.00 0.00 +0.126 C BRANCH 61 62 ATOM 62 C LIG 1 -10.107 -0.762 -2.109 0.00 0.00 +0.038 C ATOM 63 C LIG 1 -10.675 -0.732 -3.533 0.00 0.00 +0.014 C BRANCH 62 64 ATOM 64 C LIG 1 -10.405 0.544 -1.397 0.00 0.00 -0.018 C ATOM 65 C LIG 1 -10.883 0.689 -0.140 0.00 0.00 -0.051 C ATOM 66 C LIG 1 -11.110 -0.489 0.783 0.00 0.00 +0.044 C BRANCH 65 67 ATOM 67 C LIG 1 -11.174 2.028 0.411 0.00 0.00 -0.048 C ATOM 68 C LIG 1 -12.287 2.227 1.153 0.00 0.00 +0.003 C ATOM 69 C LIG 1 -10.134 3.092 0.127 0.00 0.00 +0.044 C BRANCH 68 70 ATOM 70 C LIG 1 -12.715 3.470 1.766 0.00 0.00 +0.001 C ATOM 71 C LIG 1 -13.826 3.569 2.514 0.00 0.00 +0.004 C BRANCH 71 72 ATOM 72 C LIG 1 -14.322 4.781 3.173 0.00 0.00 -0.040 C ATOM 73 C LIG 1 -15.465 4.717 3.881 0.00 0.00 +0.092 C ATOM 74 C LIG 1 -13.514 6.046 3.027 0.00 0.00 +0.044 C BRANCH 73 75 ATOM 75 C LIG 1 -16.050 5.820 4.565 0.00 0.00 +0.092 C ATOM 76 N LIG 1 -16.534 6.717 5.120 0.00 0.00 -0.191 NA ENDBRANCH 73 75 ENDBRANCH 71 72 ENDBRANCH 68 70 ENDBRANCH 65 67 ENDBRANCH 62 64 ENDBRANCH 61 62 BRANCH 61 77 ATOM 77 O LIG 1 -8.550 -2.615 -2.039 0.00 0.00 -0.391 OA ATOM 78 H LIG 1 -9.005 -2.949 -2.833 0.00 0.00 +0.210 HD ENDBRANCH 61 77 ENDBRANCH 59 61 ENDBRANCH 58 59 BRANCH 58 79 ATOM 79 O LIG 1 -5.478 -0.917 -4.257 0.00 0.00 -0.391 OA ATOM 80 H LIG 1 -5.124 -0.054 -3.997 0.00 0.00 +0.210 HD ENDBRANCH 58 79 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 11 54 TORSDOF 35