REMARK Name = BDB044296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.230 -0.906 0.562 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.293 -1.794 0.070 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.774 -0.030 0.226 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.945 1.054 0.783 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.684 -0.488 -0.926 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.981 0.144 -0.673 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.971 0.964 -0.061 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.165 -0.401 -1.107 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.203 -1.358 -1.881 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.438 0.204 -0.475 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -6.572 -0.216 -1.299 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -6.506 -1.147 -1.694 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -7.439 0.693 -1.866 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -7.385 1.895 -1.618 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -8.453 0.070 -2.854 0.00 0.00 +0.165 C ATOM 16 N LIG 1 -9.459 1.041 -3.266 0.00 0.00 -0.256 N ATOM 17 C LIG 1 -10.533 1.444 -2.519 0.00 0.00 +0.404 C ATOM 18 O LIG 1 -11.331 2.298 -2.887 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -9.191 1.579 -4.582 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -7.834 1.004 -4.963 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -7.772 -0.303 -4.175 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 -10.607 0.770 -1.344 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -11.647 1.064 -0.378 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -11.403 0.075 0.769 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -11.500 2.491 0.162 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -13.047 0.799 -0.948 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 -5.538 -0.324 0.971 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -6.681 0.169 1.833 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -7.198 1.466 1.740 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.212 1.894 2.603 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.704 1.037 3.587 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.197 -0.252 3.696 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.189 -0.684 2.829 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 -1.073 -0.074 -2.272 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -0.017 -1.023 -2.733 0.00 0.00 +0.038 A ATOM 36 N LIG 1 1.315 -0.913 -2.405 0.00 0.00 -0.348 N ATOM 37 H LIG 1 1.742 -0.245 -1.770 0.00 0.00 +0.166 HD ATOM 38 C LIG 1 1.971 -1.961 -2.992 0.00 0.00 +0.196 A ATOM 39 N LIG 1 1.148 -2.724 -3.672 0.00 0.00 -0.244 NA ATOM 40 C LIG 1 -0.086 -2.147 -3.529 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 1.153 -0.675 1.679 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 C LIG 1 2.567 -1.217 1.302 0.00 0.00 +0.148 C BRANCH 42 43 ATOM 43 O LIG 1 2.977 -0.686 0.021 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 3.949 -0.798 0.010 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.657 -0.844 2.333 0.00 0.00 +0.114 C BRANCH 45 46 ATOM 46 N LIG 1 4.936 -1.497 1.973 0.00 0.00 -0.303 NA ATOM 47 H LIG 1 4.807 -2.503 2.053 0.00 0.00 +0.123 HD BRANCH 46 48 ATOM 48 C LIG 1 6.017 -1.050 2.902 0.00 0.00 +0.143 C BRANCH 48 51 ATOM 49 N LIG 1 7.151 0.052 1.033 0.00 0.00 -0.302 N ATOM 50 H LIG 1 6.797 -0.758 0.527 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 6.645 0.232 2.301 0.00 0.00 +0.231 C ATOM 52 O LIG 1 6.685 1.300 2.910 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 7.691 1.132 0.217 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 C LIG 1 7.250 0.859 -1.241 0.00 0.00 +0.234 C ATOM 55 N LIG 1 7.445 1.908 -2.111 0.00 0.00 -0.308 N ATOM 56 H LIG 1 8.013 2.690 -1.802 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 6.780 -0.225 -1.591 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 7.461 1.681 -3.545 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 8.861 1.308 -3.977 0.00 0.00 +0.058 A ATOM 60 N LIG 1 9.802 2.292 -3.917 0.00 0.00 -0.258 NA ATOM 61 C LIG 1 11.072 1.952 -4.229 0.00 0.00 +0.111 A ATOM 62 C LIG 1 11.466 0.669 -4.577 0.00 0.00 +0.020 A ATOM 63 C LIG 1 10.495 -0.327 -4.608 0.00 0.00 +0.003 A ATOM 64 C LIG 1 9.174 -0.009 -4.303 0.00 0.00 +0.025 A ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 65 ATOM 65 C LIG 1 9.238 1.253 0.318 0.00 0.00 +0.015 C ATOM 66 C LIG 1 9.640 1.907 1.644 0.00 0.00 +0.010 C BRANCH 65 68 ATOM 67 C LIG 1 11.471 0.005 0.034 0.00 0.00 +0.004 C ATOM 68 C LIG 1 9.948 -0.105 0.111 0.00 0.00 +0.002 C ENDBRANCH 65 68 ENDBRANCH 53 65 ENDBRANCH 49 53 ENDBRANCH 48 51 BRANCH 48 69 ATOM 69 C LIG 1 7.093 -2.151 3.124 0.00 0.00 +0.009 C ATOM 70 C LIG 1 6.503 -3.423 3.752 0.00 0.00 +0.009 C ATOM 71 C LIG 1 8.217 -1.644 4.040 0.00 0.00 +0.009 C ENDBRANCH 48 69 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 72 ATOM 72 C LIG 1 0.603 -1.365 2.955 0.00 0.00 +0.028 C BRANCH 72 73 ATOM 73 C LIG 1 -0.713 -0.797 3.529 0.00 0.00 -0.015 C ATOM 74 C LIG 1 -0.545 0.625 4.074 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -1.224 -1.704 4.654 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 41 72 ENDBRANCH 1 41 TORSDOF 27