REMARK Name = BDB042231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.652 1.370 0.109 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.483 1.347 -0.714 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.762 1.211 -0.163 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.934 1.103 1.224 0.00 0.00 -0.039 A ATOM 5 C LIG 1 -0.795 1.115 2.045 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.483 1.240 1.493 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.299 0.892 1.828 0.00 0.00 +0.130 C BRANCH 7 8 ATOM 8 C LIG 1 -4.339 1.925 1.417 0.00 0.00 +0.218 C ATOM 9 N LIG 1 -5.387 1.397 0.702 0.00 0.00 -0.311 N ATOM 10 H LIG 1 -5.361 0.431 0.387 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.268 3.111 1.715 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.486 2.202 0.166 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -7.760 1.333 0.097 0.00 0.00 +0.106 C ATOM 14 N LIG 1 -7.549 0.221 -0.846 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -7.343 0.714 -2.207 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -6.097 1.607 -2.267 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -6.140 2.733 -1.230 0.00 0.00 +0.025 C BRANCH 14 18 ATOM 18 C LIG 1 -8.530 -0.867 -0.715 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -10.057 -0.583 -0.956 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -11.000 -1.440 -0.165 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.822 -2.853 -0.555 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -11.106 -3.066 -2.074 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -12.611 -2.981 -2.369 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -10.348 -2.144 -2.943 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -10.719 -2.196 -3.893 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -10.429 -0.751 -2.463 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.931 -1.193 1.289 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.793 -2.150 2.116 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -13.164 -2.220 1.974 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.089 -1.524 1.230 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -15.293 -2.110 1.294 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -16.373 -1.645 0.598 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -17.263 -2.127 0.622 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.307 -0.545 -0.226 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -14.992 0.181 -0.244 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.268 -0.191 -0.904 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -15.309 -3.337 2.153 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -15.528 -4.603 1.314 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -16.338 -3.252 3.285 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.949 -0.326 0.449 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -13.867 -3.295 2.707 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -11.214 -2.913 2.901 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -14.911 1.429 -1.082 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -15.547 2.636 -0.423 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -16.843 3.037 -0.789 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -17.444 4.135 -0.177 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -16.751 4.835 0.804 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -17.324 5.894 1.391 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -15.473 4.449 1.191 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -14.870 3.349 0.579 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 2.032 1.520 -0.485 0.00 0.00 +0.130 C BRANCH 51 54 ATOM 52 N LIG 1 4.021 0.110 -0.636 0.00 0.00 -0.311 N ATOM 53 H LIG 1 4.535 0.947 -0.388 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 2.664 0.205 -0.916 0.00 0.00 +0.218 C ATOM 55 O LIG 1 2.045 -0.695 -1.475 0.00 0.00 -0.275 OA BRANCH 52 58 ATOM 56 N LIG 1 7.113 -0.150 -0.625 0.00 0.00 -0.299 NA ATOM 57 C LIG 1 6.113 -1.185 -0.306 0.00 0.00 +0.106 C ATOM 58 C LIG 1 4.814 -1.015 -1.132 0.00 0.00 +0.087 C ATOM 59 C LIG 1 5.098 -0.843 -2.639 0.00 0.00 +0.025 C ATOM 60 C LIG 1 6.577 -1.016 -2.957 0.00 0.00 +0.017 C ATOM 61 C LIG 1 7.465 -0.142 -2.059 0.00 0.00 +0.084 C BRANCH 56 62 ATOM 62 C LIG 1 8.312 -0.287 0.235 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 10.297 2.682 3.933 0.00 0.00 +0.025 C ATOM 64 C LIG 1 9.648 1.960 2.753 0.00 0.00 +0.065 C ATOM 65 N LIG 1 9.403 2.929 1.664 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 10.321 3.177 1.291 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.679 2.231 0.582 0.00 0.00 +0.101 C ATOM 68 C LIG 1 9.342 0.887 0.125 0.00 0.00 +0.085 C ATOM 69 N LIG 1 10.647 0.669 0.810 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 10.527 0.762 2.282 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 11.339 -0.561 0.384 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 12.813 -0.566 0.826 0.00 0.00 +0.234 C ATOM 73 N LIG 1 13.699 0.206 0.084 0.00 0.00 -0.268 N ATOM 74 C LIG 1 15.057 0.328 0.282 0.00 0.00 +0.057 A ATOM 75 C LIG 1 15.616 1.132 -0.627 0.00 0.00 +0.048 A ATOM 76 N LIG 1 16.956 1.392 -0.630 0.00 0.00 -0.324 N ATOM 77 H LIG 1 17.375 2.003 -1.317 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 17.820 0.854 0.296 0.00 0.00 +0.253 A ATOM 79 C LIG 1 17.210 -0.074 1.312 0.00 0.00 +0.023 A ATOM 80 O LIG 1 19.013 1.135 0.295 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 14.631 1.683 -1.612 0.00 0.00 +0.023 C ATOM 82 C LIG 1 14.934 1.216 -3.042 0.00 0.00 +0.019 C ATOM 83 C LIG 1 14.556 3.212 -1.552 0.00 0.00 +0.019 C ATOM 84 C LIG 1 15.878 -0.289 1.290 0.00 0.00 +0.034 A ATOM 85 C LIG 1 13.321 1.034 -1.082 0.00 0.00 +0.126 C ATOM 86 O LIG 1 13.139 -1.248 1.802 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 18.131 -0.678 2.333 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 18.803 -1.946 1.845 0.00 0.00 -0.043 A ATOM 89 C LIG 1 20.039 -1.874 1.181 0.00 0.00 +0.007 A ATOM 90 C LIG 1 20.656 -3.028 0.703 0.00 0.00 +0.038 A ATOM 91 C LIG 1 20.046 -4.261 0.908 0.00 0.00 +0.123 A ATOM 92 F LIG 1 20.634 -5.378 0.459 0.00 0.00 -0.205 F ATOM 93 C LIG 1 18.825 -4.357 1.564 0.00 0.00 +0.038 A ATOM 94 C LIG 1 18.198 -3.199 2.026 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 18