REMARK Name = BDB043922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.859 -0.891 -0.799 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.056 -1.747 -0.289 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.839 -0.356 -1.607 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.648 0.609 -2.351 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.217 -1.053 -1.518 0.00 0.00 +0.175 C BRANCH 5 6 ATOM 6 C LIG 1 -3.304 -2.167 -2.580 0.00 0.00 +0.085 C BRANCH 6 7 ATOM 7 C LIG 1 -2.509 -3.378 -2.218 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.183 -3.529 -2.540 0.00 0.00 -0.348 N ATOM 9 H LIG 1 -0.586 -2.838 -2.987 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -0.774 -4.731 -2.038 0.00 0.00 +0.196 A ATOM 11 N LIG 1 -1.754 -5.360 -1.432 0.00 0.00 -0.244 NA ATOM 12 C LIG 1 -2.842 -4.536 -1.550 0.00 0.00 +0.133 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 N LIG 1 -4.337 -0.083 -1.699 0.00 0.00 -0.177 NA BRANCH 13 14 ATOM 14 O LIG 1 -4.204 0.597 -2.985 0.00 0.00 -0.311 OA ATOM 15 H LIG 1 -3.273 0.920 -3.013 0.00 0.00 +0.237 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.395 0.956 -0.649 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -5.689 1.810 -0.746 0.00 0.00 +0.097 C BRANCH 17 18 ATOM 18 N LIG 1 -6.892 0.979 -0.702 0.00 0.00 -0.277 N ATOM 19 H LIG 1 -7.268 0.660 -1.584 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -7.262 0.222 0.364 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -6.749 0.261 1.471 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -8.285 -0.580 -0.011 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.905 -1.484 0.938 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -9.997 -2.206 0.134 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -9.570 -0.712 2.083 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -7.907 -2.526 1.454 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -5.672 2.930 0.318 0.00 0.00 +0.058 C BRANCH 27 28 ATOM 28 C LIG 1 -6.788 3.937 0.144 0.00 0.00 -0.046 A ATOM 29 C LIG 1 -6.666 4.983 -0.781 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.703 5.902 -0.951 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.873 5.780 -0.202 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.006 4.741 0.717 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.968 3.823 0.890 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.516 -0.380 -0.785 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.935 -0.063 0.665 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.001 0.907 1.423 0.00 0.00 -0.015 C ATOM 37 C LIG 1 0.484 1.059 2.869 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.076 2.283 0.761 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 1.488 -1.384 -1.489 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 0.969 -1.704 -2.802 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 1.685 -2.130 -3.310 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 2.908 -0.817 -1.644 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 5.003 -0.493 -0.500 0.00 0.00 -0.304 N ATOM 44 H LIG 1 5.131 0.302 -1.121 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.818 -1.183 -0.491 0.00 0.00 +0.216 C ATOM 46 O LIG 1 3.540 -2.031 0.348 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 6.011 -0.642 0.546 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 6.806 0.678 0.640 0.00 0.00 +0.234 C ATOM 49 N LIG 1 7.699 0.752 1.685 0.00 0.00 -0.310 N ATOM 50 H LIG 1 7.899 -0.075 2.229 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 6.614 1.603 -0.151 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 8.585 1.882 1.852 0.00 0.00 +0.139 C BRANCH 52 53 ATOM 53 C LIG 1 9.918 1.614 1.206 0.00 0.00 -0.030 A ATOM 54 C LIG 1 10.935 0.952 1.909 0.00 0.00 +0.005 A ATOM 55 C LIG 1 12.157 0.679 1.292 0.00 0.00 +0.000 A ATOM 56 C LIG 1 12.373 1.058 -0.032 0.00 0.00 +0.000 A ATOM 57 C LIG 1 11.367 1.710 -0.742 0.00 0.00 +0.000 A ATOM 58 C LIG 1 10.145 1.984 -0.128 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 59 ATOM 59 C LIG 1 6.877 -1.901 0.354 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 8.419 -1.090 -1.530 0.00 0.00 +0.007 C ATOM 61 C LIG 1 7.436 -2.161 -1.063 0.00 0.00 -0.015 C ATOM 62 C LIG 1 8.127 -3.529 -1.095 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 47 59 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 25