REMARK Name = BDB043850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.118 -1.097 -1.200 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.189 -0.816 -0.423 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.199 0.028 -0.990 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.033 -1.538 -0.275 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.068 -2.490 0.498 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.356 -1.004 0.438 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N LIG 1 -4.767 -0.484 0.347 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.870 -1.098 1.149 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.539 -0.279 -0.234 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.395 0.420 -1.238 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.982 0.181 -0.143 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 -6.911 0.326 1.062 0.00 0.00 +0.327 C ATOM 13 O LIG 1 -6.943 -0.469 1.998 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 -8.565 1.650 2.058 0.00 0.00 +0.280 C ATOM 15 O LIG 1 -7.679 1.444 0.958 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -6.610 -0.642 -1.278 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 -7.766 0.075 -2.009 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -7.701 -0.206 -3.514 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -9.133 -0.370 -1.480 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 20 ATOM 20 C LIG 1 -2.123 -0.535 1.887 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 -1.863 0.937 2.031 0.00 0.00 -0.020 A ATOM 22 C LIG 1 -2.776 1.931 2.516 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -2.122 3.163 2.457 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -2.728 4.364 2.845 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -4.042 4.305 3.316 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.719 3.092 3.400 0.00 0.00 +0.001 A ATOM 27 N LIG 1 -0.855 2.927 1.978 0.00 0.00 -0.360 N ATOM 28 H LIG 1 -0.150 3.638 1.839 0.00 0.00 +0.165 HD ATOM 29 C LIG 1 -4.099 1.900 3.005 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -0.683 1.592 1.736 0.00 0.00 +0.087 A ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 N LIG 1 2.364 -1.522 -0.570 0.00 0.00 -0.302 N ATOM 32 H LIG 1 2.432 -2.515 -0.376 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.028 -0.673 0.292 0.00 0.00 +0.234 C ATOM 34 O LIG 1 2.725 0.513 0.425 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 4.148 -1.337 1.115 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 N LIG 1 5.119 -0.300 1.440 0.00 0.00 -0.269 N ATOM 37 H LIG 1 4.789 0.506 1.956 0.00 0.00 +0.153 HD ATOM 38 C LIG 1 6.110 0.006 0.557 0.00 0.00 +0.401 C ATOM 39 O LIG 1 6.435 -0.685 -0.395 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 6.628 1.210 0.881 0.00 0.00 -0.446 OA BRANCH 40 41 ATOM 41 C LIG 1 7.622 1.731 -0.011 0.00 0.00 +0.269 C BRANCH 41 42 ATOM 42 C LIG 1 7.127 3.016 -0.633 0.00 0.00 -0.010 A ATOM 43 C LIG 1 5.865 3.078 -1.244 0.00 0.00 +0.007 A ATOM 44 C LIG 1 5.425 4.258 -1.848 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.245 5.385 -1.859 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.506 5.333 -1.266 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.946 4.155 -0.658 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 3.524 -1.968 2.368 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 4.506 -2.809 3.150 0.00 0.00 -0.045 A ATOM 50 C LIG 1 4.752 -4.140 2.784 0.00 0.00 +0.004 A ATOM 51 C LIG 1 5.675 -4.910 3.494 0.00 0.00 +0.000 A ATOM 52 C LIG 1 6.363 -4.357 4.572 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.128 -3.034 4.943 0.00 0.00 +0.000 A ATOM 54 C LIG 1 5.205 -2.263 4.235 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 55 ATOM 55 C LIG 1 0.939 -1.730 -2.584 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 1.958 -1.194 -3.595 0.00 0.00 +0.003 C BRANCH 56 57 ATOM 57 C LIG 1 1.714 -1.693 -5.023 0.00 0.00 +0.015 C BRANCH 57 58 ATOM 58 C LIG 1 1.958 -3.193 -5.187 0.00 0.00 +0.077 C BRANCH 58 59 ATOM 59 N LIG 1 1.780 -3.581 -6.581 0.00 0.00 -0.330 NA ATOM 60 H LIG 1 1.908 -4.588 -6.673 0.00 0.00 +0.118 HD ATOM 61 H LIG 1 0.824 -3.386 -6.876 0.00 0.00 +0.118 HD ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 23