REMARK Name = BDB043811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.204 0.739 -0.670 0.00 0.00 -0.303 N ATOM 2 H LIG 1 1.051 0.347 0.254 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.170 0.826 -1.569 0.00 0.00 +0.217 C ATOM 4 O LIG 1 0.350 1.164 -2.737 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.587 0.994 -1.066 0.00 0.00 +0.165 C BRANCH 5 8 ATOM 6 N LIG 1 4.767 -0.086 -0.677 0.00 0.00 -0.308 N ATOM 7 H LIG 1 4.956 0.119 -1.656 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 3.509 0.147 -0.177 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.155 -0.229 0.942 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.680 -1.065 -0.073 0.00 0.00 +0.105 C BRANCH 10 11 ATOM 11 C LIG 1 7.146 -0.628 -0.301 0.00 0.00 +0.177 C BRANCH 11 16 ATOM 12 N LIG 1 8.233 2.488 -0.513 0.00 0.00 -0.264 N ATOM 13 C LIG 1 9.360 1.793 -0.164 0.00 0.00 +0.403 C ATOM 14 O LIG 1 10.514 2.090 -0.419 0.00 0.00 -0.226 OA ATOM 15 O LIG 1 9.005 0.672 0.532 0.00 0.00 -0.443 OA ATOM 16 C LIG 1 7.561 0.570 0.580 0.00 0.00 +0.225 C ATOM 17 C LIG 1 7.086 1.944 0.148 0.00 0.00 +0.158 C BRANCH 12 19 ATOM 18 C LIG 1 8.392 4.903 -0.000 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.253 3.829 -1.067 0.00 0.00 +0.108 C ENDBRANCH 12 19 ENDBRANCH 11 16 BRANCH 11 20 ATOM 20 O LIG 1 7.341 -0.353 -1.697 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 8.298 -0.214 -1.827 0.00 0.00 +0.210 HD ENDBRANCH 11 20 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 5.330 -2.449 -0.679 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 6.029 -3.705 -0.115 0.00 0.00 -0.009 C ATOM 24 C LIG 1 7.312 -4.069 -0.888 0.00 0.00 +0.003 C ATOM 25 C LIG 1 8.340 -4.822 -0.041 0.00 0.00 +0.000 C ATOM 26 C LIG 1 7.668 -5.763 0.949 0.00 0.00 +0.000 C ATOM 27 C LIG 1 6.755 -5.021 1.926 0.00 0.00 +0.000 C ATOM 28 C LIG 1 6.254 -3.673 1.400 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 2.966 2.480 -1.022 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 2.858 3.183 0.299 0.00 0.00 +0.038 A ATOM 31 N LIG 1 2.777 2.585 1.536 0.00 0.00 -0.348 N ATOM 32 H LIG 1 2.768 1.591 1.740 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 2.710 3.575 2.475 0.00 0.00 +0.196 A ATOM 34 N LIG 1 2.743 4.764 1.924 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 2.825 4.535 0.577 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 36 ATOM 36 C LIG 1 -1.200 0.391 -1.060 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -1.159 -1.131 -0.833 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 C LIG 1 -2.253 -1.637 0.077 0.00 0.00 +0.216 C ATOM 39 N LIG 1 -3.503 -1.814 -0.454 0.00 0.00 -0.296 N ATOM 40 C LIG 1 -4.649 -2.063 0.412 0.00 0.00 +0.142 C ATOM 41 C LIG 1 -5.825 -2.294 -0.542 0.00 0.00 +0.169 C ATOM 42 C LIG 1 -5.433 -1.414 -1.752 0.00 0.00 +0.169 C ATOM 43 C LIG 1 -3.928 -1.685 -1.846 0.00 0.00 +0.142 C ATOM 44 O LIG 1 -2.014 -1.824 1.272 0.00 0.00 -0.276 OA BRANCH 42 45 ATOM 45 O LIG 1 -5.575 -0.001 -1.548 0.00 0.00 -0.347 OA BRANCH 45 46 ATOM 46 C LIG 1 -6.922 0.448 -1.504 0.00 0.00 +0.323 C BRANCH 46 47 ATOM 47 O LIG 1 -6.973 1.744 -2.094 0.00 0.00 -0.352 OA BRANCH 47 48 ATOM 48 C LIG 1 -8.300 2.247 -2.223 0.00 0.00 +0.190 C BRANCH 48 49 ATOM 49 C LIG 1 -8.900 2.698 -0.891 0.00 0.00 +0.187 C BRANCH 49 50 ATOM 50 O LIG 1 -10.202 3.259 -1.065 0.00 0.00 -0.381 OA ATOM 51 C LIG 1 -10.163 4.649 -1.362 0.00 0.00 +0.194 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 BRANCH 41 52 ATOM 52 O LIG 1 -7.109 -1.952 -0.034 0.00 0.00 -0.347 OA BRANCH 52 53 ATOM 53 C LIG 1 -7.581 -2.861 0.963 0.00 0.00 +0.323 C BRANCH 53 54 ATOM 54 O LIG 1 -6.808 -2.751 2.149 0.00 0.00 -0.352 OA BRANCH 54 55 ATOM 55 C LIG 1 -7.021 -3.827 3.068 0.00 0.00 +0.190 C BRANCH 55 56 ATOM 56 C LIG 1 -8.403 -3.787 3.720 0.00 0.00 +0.187 C BRANCH 56 57 ATOM 57 O LIG 1 -9.375 -4.313 2.810 0.00 0.00 -0.381 OA ATOM 58 C LIG 1 -10.688 -4.237 3.351 0.00 0.00 +0.194 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 41 52 ENDBRANCH 37 38 ENDBRANCH 36 37 BRANCH 36 59 ATOM 59 C LIG 1 -1.633 1.212 0.172 0.00 0.00 +0.048 C BRANCH 59 60 ATOM 60 C LIG 1 -1.931 2.657 -0.159 0.00 0.00 -0.047 A ATOM 61 C LIG 1 -3.098 2.993 -0.863 0.00 0.00 +0.003 A ATOM 62 C LIG 1 -3.381 4.324 -1.171 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -2.507 5.334 -0.776 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -1.348 5.011 -0.072 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -1.062 3.680 0.235 0.00 0.00 +0.003 A ENDBRANCH 59 60 ENDBRANCH 36 59 ENDBRANCH 3 36 TORSDOF 28