REMARK Name = BDB048919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.292 -1.363 -1.077 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.127 -1.796 -0.070 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.488 -1.118 0.594 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.876 -1.941 -1.224 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.409 -2.349 -2.283 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.315 -2.029 -0.005 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.076 -1.050 -0.953 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 0.544 0.279 -0.771 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.114 0.900 -1.259 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.602 -1.020 -0.786 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 3.113 -1.521 1.546 0.00 0.00 -0.304 N ATOM 12 H LIG 1 3.256 -2.480 1.251 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.035 -0.546 0.582 0.00 0.00 +0.216 C ATOM 14 O LIG 1 3.317 0.629 0.808 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 3.414 -1.211 2.950 0.00 0.00 +0.156 C ATOM 16 C LIG 1 2.863 -2.311 3.850 0.00 0.00 +0.038 C BRANCH 15 19 ATOM 17 N LIG 1 5.447 0.058 2.466 0.00 0.00 -0.308 N ATOM 18 H LIG 1 4.838 0.469 1.758 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 4.932 -1.009 3.172 0.00 0.00 +0.233 C ATOM 20 O LIG 1 5.606 -1.697 3.933 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 6.875 0.372 2.400 0.00 0.00 +0.102 C BRANCH 21 22 ATOM 22 C LIG 1 7.070 1.851 1.973 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 6.555 2.038 0.646 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 5.594 2.195 0.699 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 6.400 2.820 2.950 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 6.913 4.219 2.737 0.00 0.00 +0.309 C ATOM 27 O LIG 1 6.274 5.108 2.189 0.00 0.00 -0.251 OA BRANCH 26 29 ATOM 28 C LIG 1 8.732 5.650 3.068 0.00 0.00 +0.280 C ATOM 29 O LIG 1 8.170 4.349 3.247 0.00 0.00 -0.468 OA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 7.567 -0.633 1.450 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 9.088 -0.458 1.269 0.00 0.00 -0.015 C ATOM 32 C LIG 1 9.627 -1.559 0.349 0.00 0.00 +0.007 C ATOM 33 C LIG 1 9.844 -0.483 2.600 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 34 ATOM 34 C LIG 1 0.689 -3.511 -0.237 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 0.289 -4.476 0.904 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -1.221 -4.665 1.051 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.944 -5.842 0.664 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 N LIG 1 -3.112 0.083 -1.246 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -2.374 0.395 -1.867 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.924 0.995 -0.614 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -4.826 0.652 0.150 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.584 2.476 -0.881 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -4.440 3.291 -0.030 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -5.255 2.858 0.388 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 -4.174 4.584 0.276 0.00 0.00 +0.401 C ATOM 46 O LIG 1 -3.208 5.205 -0.134 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 -5.144 5.051 1.093 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 -5.111 6.420 1.569 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -3.864 6.688 2.419 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -5.238 7.415 0.409 0.00 0.00 +0.055 C ATOM 51 C LIG 1 -6.353 6.550 2.465 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 52 ATOM 52 C LIG 1 -3.670 2.859 -2.369 0.00 0.00 +0.069 C BRANCH 52 53 ATOM 53 C LIG 1 -4.958 2.483 -3.041 0.00 0.00 -0.020 A ATOM 54 C LIG 1 -5.140 1.483 -4.053 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -6.499 1.454 -4.372 0.00 0.00 +0.047 A ATOM 56 C LIG 1 -7.038 0.576 -5.319 0.00 0.00 +0.026 A ATOM 57 C LIG 1 -6.162 -0.301 -5.964 0.00 0.00 +0.002 A ATOM 58 C LIG 1 -4.800 -0.294 -5.676 0.00 0.00 +0.001 A ATOM 59 N LIG 1 -7.115 2.412 -3.603 0.00 0.00 -0.360 N ATOM 60 H LIG 1 -8.105 2.615 -3.628 0.00 0.00 +0.165 HD ATOM 61 C LIG 1 -4.278 0.593 -4.728 0.00 0.00 +0.010 A ATOM 62 C LIG 1 -6.199 3.045 -2.809 0.00 0.00 +0.087 A ENDBRANCH 52 53 ENDBRANCH 42 52 ENDBRANCH 40 42 ENDBRANCH 1 38 BRANCH 1 63 ATOM 63 C LIG 1 -4.280 -1.950 -2.092 0.00 0.00 +0.069 C BRANCH 63 64 ATOM 64 C LIG 1 -4.757 -3.318 -1.696 0.00 0.00 -0.020 A ATOM 65 C LIG 1 -4.265 -4.580 -2.163 0.00 0.00 +0.003 A ATOM 66 C LIG 1 -4.994 -5.579 -1.515 0.00 0.00 +0.047 A ATOM 67 C LIG 1 -4.770 -6.944 -1.732 0.00 0.00 +0.026 A ATOM 68 C LIG 1 -3.769 -7.302 -2.640 0.00 0.00 +0.002 A ATOM 69 C LIG 1 -3.026 -6.330 -3.305 0.00 0.00 +0.001 A ATOM 70 N LIG 1 -5.901 -4.950 -0.696 0.00 0.00 -0.360 N ATOM 71 H LIG 1 -6.569 -5.429 -0.107 0.00 0.00 +0.165 HD ATOM 72 C LIG 1 -3.264 -4.970 -3.076 0.00 0.00 +0.010 A ATOM 73 C LIG 1 -5.768 -3.592 -0.795 0.00 0.00 +0.087 A ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 27