REMARK Name = BDB043760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.640 -0.328 -0.086 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.794 -1.410 0.062 0.00 0.00 -0.256 N ATOM 3 H LIG 1 -1.225 -2.326 0.036 0.00 0.00 +0.157 HD ATOM 4 C LIG 1 0.150 -1.421 1.053 0.00 0.00 +0.222 C ATOM 5 O LIG 1 0.278 -2.445 1.729 0.00 0.00 -0.275 OA ATOM 6 O LIG 1 -1.201 0.766 -0.434 0.00 0.00 -0.275 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.906 -0.145 1.363 0.00 0.00 +0.129 C BRANCH 7 8 ATOM 8 C LIG 1 2.144 -0.403 2.236 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 O LIG 1 1.741 -0.947 3.492 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 1.296 -1.800 3.306 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 3.226 -1.266 1.523 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 N LIG 1 3.796 -0.508 0.402 0.00 0.00 -0.309 N ATOM 13 H LIG 1 4.212 0.385 0.627 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 4.249 -1.145 -0.738 0.00 0.00 +0.230 C ATOM 15 O LIG 1 4.005 -2.329 -0.968 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 5.097 -0.282 -1.709 0.00 0.00 +0.141 C BRANCH 16 17 ATOM 17 N LIG 1 6.525 -0.320 -1.322 0.00 0.00 -0.302 NA ATOM 18 H LIG 1 7.096 -0.007 -2.106 0.00 0.00 +0.123 HD BRANCH 17 19 ATOM 19 C LIG 1 6.911 0.431 -0.134 0.00 0.00 +0.117 C BRANCH 19 20 ATOM 20 C LIG 1 8.370 0.222 0.213 0.00 0.00 -0.033 A ATOM 21 C LIG 1 9.171 1.311 0.596 0.00 0.00 +0.009 A ATOM 22 C LIG 1 10.511 1.127 0.977 0.00 0.00 -0.033 A ATOM 23 C LIG 1 11.046 -0.168 0.973 0.00 0.00 +0.005 A ATOM 24 C LIG 1 10.259 -1.258 0.604 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.928 -1.065 0.234 0.00 0.00 +0.005 A BRANCH 22 26 ATOM 26 C LIG 1 11.359 2.299 1.403 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 N LIG 1 11.701 2.220 2.818 0.00 0.00 -0.326 NA ATOM 28 H LIG 1 10.846 2.098 3.357 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 12.104 3.105 3.116 0.00 0.00 +0.119 HD ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 BRANCH 16 30 ATOM 30 C LIG 1 4.548 1.137 -1.953 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 3.121 1.174 -2.545 0.00 0.00 -0.015 C ATOM 32 C LIG 1 2.593 2.611 -2.534 0.00 0.00 +0.007 C ATOM 33 C LIG 1 3.068 0.617 -3.970 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 34 ATOM 34 C LIG 1 4.374 -1.696 2.468 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 4.127 -3.002 3.249 0.00 0.00 -0.015 C ATOM 36 C LIG 1 5.178 -3.153 4.353 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.169 -4.231 2.334 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 11 34 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 38 ATOM 38 C LIG 1 -3.140 -0.659 0.010 0.00 0.00 +0.148 C BRANCH 38 42 ATOM 39 C LIG 1 -6.791 2.514 -0.877 0.00 0.00 +0.087 A ATOM 40 C LIG 1 -5.562 2.027 -0.318 0.00 0.00 +0.183 A ATOM 41 N LIG 1 -5.073 0.823 -0.740 0.00 0.00 -0.282 N ATOM 42 C LIG 1 -3.937 0.614 0.009 0.00 0.00 +0.150 A ATOM 43 N LIG 1 -3.784 1.634 0.839 0.00 0.00 -0.133 NA ATOM 44 C LIG 1 -5.767 0.084 -1.678 0.00 0.00 +0.122 A ATOM 45 C LIG 1 -6.933 0.575 -2.151 0.00 0.00 +0.088 A ATOM 46 N LIG 1 -4.801 2.538 0.619 0.00 0.00 -0.128 NA ATOM 47 N LIG 1 -7.445 1.812 -1.768 0.00 0.00 -0.246 NA BRANCH 45 48 ATOM 48 C LIG 1 -7.728 -0.223 -3.114 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -8.323 0.407 -4.217 0.00 0.00 +0.010 A ATOM 50 C LIG 1 -9.095 -0.321 -5.125 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -9.289 -1.689 -4.940 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -8.716 -2.328 -3.842 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -7.942 -1.600 -2.933 0.00 0.00 +0.010 A ENDBRANCH 45 48 BRANCH 39 54 ATOM 54 C LIG 1 -7.354 3.836 -0.406 0.00 0.00 +0.062 C BRANCH 54 56 ATOM 55 C LIG 1 -9.245 4.991 0.778 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -8.572 3.643 0.511 0.00 0.00 -0.011 C ATOM 57 C LIG 1 -8.191 2.982 1.837 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 39 54 ENDBRANCH 38 42 BRANCH 38 58 ATOM 58 C LIG 1 -3.483 -1.476 1.280 0.00 0.00 +0.057 C BRANCH 58 59 ATOM 59 C LIG 1 -4.929 -1.911 1.313 0.00 0.00 -0.028 A ATOM 60 C LIG 1 -5.373 -3.002 0.571 0.00 0.00 +0.114 A ATOM 61 N LIG 1 -6.667 -3.376 0.475 0.00 0.00 -0.263 NA ATOM 62 C LIG 1 -7.564 -2.648 1.178 0.00 0.00 +0.111 A ATOM 63 C LIG 1 -7.225 -1.559 1.962 0.00 0.00 +0.020 A ATOM 64 C LIG 1 -5.887 -1.186 2.029 0.00 0.00 +0.006 A ENDBRANCH 58 59 ENDBRANCH 38 58 ENDBRANCH 1 38 TORSDOF 22