REMARK Name = BDB042204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.696 0.952 -0.949 0.00 0.00 -0.289 NA ATOM 2 C LIG 1 -2.445 1.852 -1.832 0.00 0.00 +0.105 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.586 0.278 -1.657 0.00 0.00 +0.180 C BRANCH 3 4 ATOM 4 C LIG 1 0.526 1.205 -2.187 0.00 0.00 +0.230 C ATOM 5 N LIG 1 1.790 1.163 -1.595 0.00 0.00 -0.298 N ATOM 6 C LIG 1 2.802 2.093 -2.114 0.00 0.00 +0.126 C ATOM 7 C LIG 1 4.268 1.607 -1.891 0.00 0.00 +0.071 C ATOM 8 C LIG 1 5.210 2.729 -2.349 0.00 0.00 +0.026 C ATOM 9 N LIG 1 4.494 1.204 -0.486 0.00 0.00 -0.295 NA ATOM 10 C LIG 1 3.495 0.215 -0.054 0.00 0.00 +0.103 C ATOM 11 C LIG 1 2.052 0.715 -0.229 0.00 0.00 +0.123 C ATOM 12 O LIG 1 0.301 1.931 -3.164 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 C LIG 1 5.866 0.839 -0.074 0.00 0.00 +0.105 C BRANCH 13 14 ATOM 14 C LIG 1 6.428 -0.593 -0.360 0.00 0.00 +0.085 C ATOM 15 N LIG 1 7.758 -0.945 0.238 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 7.949 -2.413 0.072 0.00 0.00 +0.100 C ATOM 17 C LIG 1 7.591 -2.928 -1.348 0.00 0.00 +0.096 C ATOM 18 N LIG 1 7.532 -1.844 -2.335 0.00 0.00 -0.313 NA ATOM 19 H LIG 1 8.427 -1.350 -2.270 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 6.508 -0.861 -1.901 0.00 0.00 +0.101 C BRANCH 15 21 ATOM 21 C LIG 1 7.972 -0.569 1.652 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 8.315 0.915 1.841 0.00 0.00 +0.234 C ATOM 23 N LIG 1 9.290 1.529 1.081 0.00 0.00 -0.268 N ATOM 24 C LIG 1 10.309 1.057 0.291 0.00 0.00 +0.057 A ATOM 25 C LIG 1 10.862 2.042 -0.429 0.00 0.00 +0.048 A ATOM 26 N LIG 1 11.863 1.807 -1.325 0.00 0.00 -0.324 N ATOM 27 H LIG 1 12.232 2.554 -1.903 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 12.377 0.549 -1.558 0.00 0.00 +0.253 A ATOM 29 C LIG 1 11.852 -0.546 -0.671 0.00 0.00 +0.023 A ATOM 30 O LIG 1 13.214 0.349 -2.432 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 10.233 3.379 -0.165 0.00 0.00 +0.023 C ATOM 32 C LIG 1 11.254 4.434 0.268 0.00 0.00 +0.019 C ATOM 33 C LIG 1 9.434 3.863 -1.382 0.00 0.00 +0.019 C ATOM 34 C LIG 1 10.859 -0.264 0.201 0.00 0.00 +0.034 A ATOM 35 C LIG 1 9.296 3.006 1.011 0.00 0.00 +0.126 C ATOM 36 O LIG 1 7.669 1.569 2.671 0.00 0.00 -0.274 OA BRANCH 29 37 ATOM 37 C LIG 1 12.457 -1.911 -0.827 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 13.763 -2.087 -0.080 0.00 0.00 -0.043 A ATOM 39 C LIG 1 14.986 -1.915 -0.749 0.00 0.00 +0.007 A ATOM 40 C LIG 1 16.193 -2.074 -0.066 0.00 0.00 +0.038 A ATOM 41 C LIG 1 16.179 -2.390 1.286 0.00 0.00 +0.123 A ATOM 42 F LIG 1 17.336 -2.545 1.941 0.00 0.00 -0.205 F ATOM 43 C LIG 1 14.980 -2.551 1.970 0.00 0.00 +0.038 A ATOM 44 C LIG 1 13.771 -2.407 1.290 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -1.251 1.653 0.268 0.00 0.00 +0.180 C BRANCH 45 51 ATOM 46 N LIG 1 -5.315 -0.779 1.864 0.00 0.00 -0.295 NA ATOM 47 C LIG 1 -4.135 -0.993 0.971 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -3.877 -2.455 0.601 0.00 0.00 +0.026 C ATOM 49 C LIG 1 -2.853 -0.436 1.656 0.00 0.00 +0.126 C ATOM 50 N LIG 1 -3.001 0.993 1.940 0.00 0.00 -0.298 N ATOM 51 C LIG 1 -2.432 2.011 1.181 0.00 0.00 +0.230 C ATOM 52 O LIG 1 -2.816 3.182 1.259 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 -4.168 1.286 2.764 0.00 0.00 +0.123 C ATOM 54 C LIG 1 -5.441 0.685 2.139 0.00 0.00 +0.103 C BRANCH 46 55 ATOM 55 C LIG 1 -6.598 -1.286 1.329 0.00 0.00 +0.105 C BRANCH 55 61 ATOM 56 C LIG 1 -8.532 -6.231 3.705 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -8.294 -4.770 3.321 0.00 0.00 +0.065 C ATOM 58 N LIG 1 -6.902 -4.411 3.646 0.00 0.00 -0.311 NA ATOM 59 H LIG 1 -6.271 -5.020 3.128 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 -6.646 -3.022 3.212 0.00 0.00 +0.101 C ATOM 61 C LIG 1 -6.953 -2.764 1.701 0.00 0.00 +0.085 C ATOM 62 N LIG 1 -8.373 -3.148 1.397 0.00 0.00 -0.287 NA ATOM 63 C LIG 1 -8.610 -4.547 1.821 0.00 0.00 +0.103 C BRANCH 62 64 ATOM 64 C LIG 1 -8.758 -2.979 -0.020 0.00 0.00 +0.181 C BRANCH 64 65 ATOM 65 C LIG 1 -9.316 -1.573 -0.310 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -10.492 -1.205 0.333 0.00 0.00 -0.268 N ATOM 67 C LIG 1 -11.177 -0.018 0.185 0.00 0.00 +0.056 A ATOM 68 C LIG 1 -12.279 0.005 0.940 0.00 0.00 +0.042 A ATOM 69 N LIG 1 -13.115 1.081 0.973 0.00 0.00 -0.324 N ATOM 70 H LIG 1 -13.933 1.096 1.571 0.00 0.00 +0.169 HD ATOM 71 C LIG 1 -12.876 2.225 0.242 0.00 0.00 +0.253 A ATOM 72 C LIG 1 -11.672 2.194 -0.660 0.00 0.00 +0.023 A ATOM 73 O LIG 1 -13.606 3.206 0.337 0.00 0.00 -0.268 OA ATOM 74 C LIG 1 -12.476 -1.247 1.712 0.00 0.00 +0.074 C ATOM 75 C LIG 1 -10.864 1.113 -0.646 0.00 0.00 +0.034 A ATOM 76 C LIG 1 -11.214 -2.030 1.329 0.00 0.00 +0.120 C ATOM 77 O LIG 1 -8.730 -0.861 -1.130 0.00 0.00 -0.274 OA BRANCH 72 78 ATOM 78 C LIG 1 -11.409 3.412 -1.500 0.00 0.00 +0.075 C BRANCH 78 79 ATOM 79 C LIG 1 -12.287 3.496 -2.729 0.00 0.00 -0.043 A ATOM 80 C LIG 1 -11.987 2.724 -3.865 0.00 0.00 +0.007 A ATOM 81 C LIG 1 -12.799 2.790 -4.999 0.00 0.00 +0.038 A ATOM 82 C LIG 1 -13.911 3.622 -4.992 0.00 0.00 +0.123 A ATOM 83 F LIG 1 -14.692 3.684 -6.079 0.00 0.00 -0.205 F ATOM 84 C LIG 1 -14.231 4.387 -3.876 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -13.419 4.327 -2.743 0.00 0.00 +0.007 A ENDBRANCH 78 79 ENDBRANCH 72 78 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 55 61 ENDBRANCH 46 55 ENDBRANCH 45 51 ENDBRANCH 1 45 TORSDOF 16