REMARK Name = BDB042346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.928 0.226 2.831 0.00 0.00 +0.084 A ATOM 2 N LIG 1 0.344 0.649 3.999 0.00 0.00 -0.134 NA ATOM 3 N LIG 1 -0.969 0.689 3.819 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -1.214 0.300 2.558 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -0.062 -0.006 1.901 0.00 0.00 +0.133 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.565 0.284 2.048 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 C LIG 1 -3.380 -0.935 2.493 0.00 0.00 +0.032 C BRANCH 7 8 ATOM 8 C LIG 1 -2.885 -2.270 1.930 0.00 0.00 +0.098 C BRANCH 8 9 ATOM 9 C LIG 1 -2.934 -2.298 0.413 0.00 0.00 +0.216 C ATOM 10 N LIG 1 -4.120 -2.640 -0.204 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -5.375 -3.018 0.466 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -6.648 -2.600 -0.342 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -7.849 -2.618 0.608 0.00 0.00 +0.026 C ATOM 14 N LIG 1 -6.380 -1.314 -1.022 0.00 0.00 -0.295 NA ATOM 15 C LIG 1 -5.308 -1.483 -2.035 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -4.231 -2.524 -1.654 0.00 0.00 +0.123 C ATOM 17 O LIG 1 -1.934 -1.958 -0.224 0.00 0.00 -0.276 OA BRANCH 14 18 ATOM 18 C LIG 1 -7.531 -0.590 -1.582 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 -8.127 0.482 -0.617 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.270 1.132 -1.314 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -9.140 2.598 -1.380 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -7.745 3.026 -1.913 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -7.614 4.548 -1.909 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -6.597 2.460 -1.175 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -6.008 1.959 -1.840 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -7.042 1.502 -0.148 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.597 0.695 -0.829 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -10.963 1.137 0.597 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.303 1.253 0.936 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.472 0.872 0.321 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.538 1.335 0.988 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.816 1.122 0.557 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.607 1.517 1.050 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.108 0.416 -0.589 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -14.931 -0.196 -1.298 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.257 0.297 -0.995 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -14.172 2.124 2.212 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -14.810 1.562 3.486 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.517 3.608 2.045 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.684 0.052 -0.843 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -12.639 1.910 2.219 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.093 1.411 1.433 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -15.225 -1.048 -2.501 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -15.591 -2.472 -2.144 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -14.591 -3.434 -1.927 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -14.934 -4.740 -1.576 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -16.273 -5.086 -1.440 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -16.599 -6.340 -1.102 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -17.277 -4.149 -1.646 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -16.937 -2.842 -1.995 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 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 51 ATOM 51 C LIG 1 2.406 0.067 2.740 0.00 0.00 +0.074 C BRANCH 51 52 ATOM 52 C LIG 1 2.967 0.347 1.338 0.00 0.00 +0.091 C BRANCH 52 57 ATOM 53 N LIG 1 7.202 0.836 0.339 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 6.722 1.097 1.724 0.00 0.00 +0.068 C ATOM 55 C LIG 1 7.226 -0.014 2.658 0.00 0.00 +0.025 C ATOM 56 C LIG 1 5.178 1.268 1.842 0.00 0.00 +0.103 C ATOM 57 N LIG 1 4.426 0.140 1.254 0.00 0.00 -0.299 NA ATOM 58 C LIG 1 4.844 -0.034 -0.151 0.00 0.00 +0.100 C ATOM 59 C LIG 1 6.373 -0.217 -0.292 0.00 0.00 +0.100 C BRANCH 53 60 ATOM 60 C LIG 1 7.223 2.087 -0.464 0.00 0.00 +0.105 C BRANCH 60 66 ATOM 61 C LIG 1 10.599 4.419 -3.209 0.00 0.00 +0.025 C ATOM 62 C LIG 1 9.823 4.356 -1.887 0.00 0.00 +0.065 C ATOM 63 N LIG 1 8.369 4.535 -2.102 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 8.219 5.294 -2.765 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 7.769 3.304 -2.640 0.00 0.00 +0.101 C ATOM 66 C LIG 1 8.060 2.028 -1.794 0.00 0.00 +0.085 C ATOM 67 N LIG 1 9.536 1.852 -1.668 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 10.158 3.063 -1.093 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 9.904 0.644 -0.906 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 11.360 0.186 -1.149 0.00 0.00 +0.234 C ATOM 71 N LIG 1 11.768 -0.881 -0.343 0.00 0.00 -0.268 N ATOM 72 C LIG 1 12.991 -1.511 -0.362 0.00 0.00 +0.057 A ATOM 73 C LIG 1 13.050 -2.505 0.532 0.00 0.00 +0.048 A ATOM 74 N LIG 1 14.169 -3.271 0.682 0.00 0.00 -0.324 N ATOM 75 H LIG 1 14.199 -4.029 1.352 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 15.310 -3.077 -0.066 0.00 0.00 +0.253 A ATOM 77 C LIG 1 15.270 -1.940 -1.051 0.00 0.00 +0.023 A ATOM 78 O LIG 1 16.291 -3.803 0.067 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 11.779 -2.667 1.312 0.00 0.00 +0.023 C ATOM 80 C LIG 1 11.131 -4.035 1.075 0.00 0.00 +0.019 C ATOM 81 C LIG 1 11.998 -2.431 2.810 0.00 0.00 +0.019 C ATOM 82 C LIG 1 14.133 -1.225 -1.184 0.00 0.00 +0.034 A ATOM 83 C LIG 1 10.923 -1.529 0.689 0.00 0.00 +0.126 C ATOM 84 O LIG 1 12.084 0.712 -1.997 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 16.506 -1.689 -1.864 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 17.497 -0.791 -1.156 0.00 0.00 -0.043 A ATOM 87 C LIG 1 18.522 -1.343 -0.371 0.00 0.00 +0.007 A ATOM 88 C LIG 1 19.417 -0.514 0.307 0.00 0.00 +0.038 A ATOM 89 C LIG 1 19.285 0.866 0.206 0.00 0.00 +0.123 A ATOM 90 F LIG 1 20.141 1.661 0.861 0.00 0.00 -0.205 F ATOM 91 C LIG 1 18.276 1.433 -0.562 0.00 0.00 +0.038 A ATOM 92 C LIG 1 17.379 0.606 -1.242 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 53 60 ENDBRANCH 52 57 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 19