REMARK Name = BDB043648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 -2.115 2.018 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.206 -2.826 0.792 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.575 -2.294 0.053 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.003 -1.707 2.574 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 -0.720 -0.932 1.563 0.00 0.00 -0.309 N ATOM 6 H LIG 1 -0.950 -1.424 0.706 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -0.789 0.441 1.573 0.00 0.00 +0.230 C ATOM 8 O LIG 1 -0.476 1.128 2.543 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 -1.406 1.055 0.315 0.00 0.00 +0.200 C BRANCH 9 10 ATOM 10 N LIG 1 -2.771 1.454 0.597 0.00 0.00 -0.305 N ATOM 11 H LIG 1 -2.895 2.246 1.215 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -3.809 0.567 0.415 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.644 -0.556 -0.062 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C LIG 1 -5.186 1.065 0.896 0.00 0.00 +0.166 C BRANCH 14 15 ATOM 15 N LIG 1 -6.193 0.222 0.269 0.00 0.00 -0.269 N ATOM 16 H LIG 1 -6.002 -0.770 0.181 0.00 0.00 +0.153 HD ATOM 17 C LIG 1 -7.166 0.710 -0.541 0.00 0.00 +0.401 C ATOM 18 O LIG 1 -7.384 1.893 -0.743 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 -7.834 -0.333 -1.082 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -8.984 -0.114 -1.938 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -10.108 0.602 -1.180 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -9.463 -1.524 -2.313 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -8.597 0.627 -3.223 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -5.250 0.981 2.428 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -6.535 1.512 3.019 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -7.467 0.632 3.589 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.656 1.117 4.138 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.924 2.485 4.123 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.006 3.367 3.557 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.815 2.885 3.009 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 12 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 31 ATOM 31 C LIG 1 -0.808 -2.969 2.949 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -1.948 -2.777 3.973 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -3.031 -1.812 3.503 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -1.425 -2.362 5.350 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 4 31 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 C LIG 1 2.345 -0.905 1.873 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 3.792 -1.151 1.360 0.00 0.00 +0.080 C BRANCH 36 39 ATOM 37 N LIG 1 5.042 -1.030 -0.749 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.708 -0.589 -0.131 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.809 -1.263 -0.172 0.00 0.00 +0.217 C ATOM 40 O LIG 1 2.790 -1.508 -0.812 0.00 0.00 -0.275 OA BRANCH 37 41 ATOM 41 C LIG 1 5.204 -0.650 -2.165 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 4.811 0.858 -2.266 0.00 0.00 +0.234 C ATOM 43 N LIG 1 5.447 1.554 -3.274 0.00 0.00 -0.310 N ATOM 44 H LIG 1 6.077 1.069 -3.899 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 4.047 1.409 -1.479 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 5.208 2.966 -3.512 0.00 0.00 +0.144 C BRANCH 46 47 ATOM 47 C LIG 1 6.452 3.764 -3.298 0.00 0.00 +0.027 A ATOM 48 C LIG 1 7.067 4.533 -4.268 0.00 0.00 +0.124 A ATOM 49 N LIG 1 8.170 5.257 -4.035 0.00 0.00 -0.218 NA ATOM 50 C LIG 1 8.691 5.207 -2.793 0.00 0.00 +0.128 A ATOM 51 C LIG 1 9.909 6.031 -2.519 0.00 0.00 +0.088 C ATOM 52 N LIG 1 8.170 4.504 -1.775 0.00 0.00 -0.240 NA ATOM 53 C LIG 1 7.055 3.805 -2.053 0.00 0.00 +0.121 A BRANCH 48 54 ATOM 54 N LIG 1 6.576 4.627 -5.570 0.00 0.00 -0.343 N ATOM 55 H LIG 1 6.509 3.726 -6.029 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 7.210 5.241 -6.077 0.00 0.00 +0.144 HD ENDBRANCH 48 54 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 C LIG 1 4.576 -1.615 -3.214 0.00 0.00 +0.015 C ATOM 58 C LIG 1 4.337 -0.963 -4.586 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 C LIG 1 5.593 -3.781 -2.235 0.00 0.00 +0.004 C ATOM 60 C LIG 1 5.446 -2.875 -3.446 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 41 57 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 61 ATOM 61 C LIG 1 4.559 -2.255 2.135 0.00 0.00 -0.005 C ATOM 62 C LIG 1 4.420 -3.665 1.559 0.00 0.00 +0.008 C ATOM 63 C LIG 1 6.052 -1.925 2.275 0.00 0.00 +0.008 C ENDBRANCH 36 61 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 24