REMARK Name = BDB033844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -0.251 1.018 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.050 -1.038 0.495 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.340 -1.842 1.043 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.158 0.908 0.653 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.073 -0.473 -0.379 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.389 -0.328 0.416 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.366 0.394 -0.226 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.213 0.721 -1.171 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.549 -0.847 1.520 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.672 0.626 0.360 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.741 1.918 1.175 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.816 2.105 2.066 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -6.931 3.277 2.817 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.972 4.278 2.688 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.115 5.724 3.609 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.900 4.115 1.815 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.785 2.943 1.062 0.00 0.00 +0.007 A ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -6.720 0.543 -0.747 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -7.002 1.632 -1.590 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -7.935 1.510 -2.623 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -8.584 0.297 -2.831 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -9.722 0.144 -4.112 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -8.313 -0.796 -2.013 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -7.383 -0.675 -0.979 0.00 0.00 +0.007 A ENDBRANCH 10 18 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -2.256 -1.306 -1.653 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 -2.783 -2.726 -1.405 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -3.193 -3.456 -2.692 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -4.629 -3.170 -3.145 0.00 0.00 +0.077 C BRANCH 28 29 ATOM 29 N LIG 1 -4.818 -1.796 -3.596 0.00 0.00 -0.330 NA ATOM 30 H LIG 1 -5.796 -1.661 -3.860 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 -4.280 -1.646 -4.449 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 0.831 -0.936 2.091 0.00 0.00 +0.162 C BRANCH 32 34 ATOM 33 C LIG 1 2.966 -1.237 0.878 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.185 -0.501 1.744 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.325 0.504 1.752 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 2.675 -2.375 0.510 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.205 -0.489 0.352 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 6.232 -1.777 0.910 0.00 0.00 +0.213 C ATOM 39 N LIG 1 5.220 -1.486 0.021 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.916 -2.235 -0.594 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.437 -1.129 1.931 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 8.217 -3.235 1.434 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.067 -2.967 0.481 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 3.783 0.333 -0.879 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 4.862 1.158 -1.549 0.00 0.00 -0.045 A ATOM 46 C LIG 1 5.928 1.731 -0.841 0.00 0.00 +0.012 A ATOM 47 C LIG 1 6.897 2.522 -1.485 0.00 0.00 -0.018 A ATOM 48 C LIG 1 6.789 2.757 -2.873 0.00 0.00 -0.018 A ATOM 49 C LIG 1 7.756 3.548 -3.515 0.00 0.00 +0.008 A ATOM 50 C LIG 1 8.816 4.102 -2.795 0.00 0.00 +0.001 A ATOM 51 C LIG 1 8.923 3.872 -1.427 0.00 0.00 +0.001 A ATOM 52 C LIG 1 5.715 2.198 -3.578 0.00 0.00 +0.009 A ATOM 53 C LIG 1 7.970 3.087 -0.776 0.00 0.00 +0.008 A ATOM 54 C LIG 1 4.761 1.414 -2.924 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 55 ATOM 55 C LIG 1 0.458 -0.499 3.528 0.00 0.00 +0.015 C ATOM 56 C LIG 1 -1.057 -0.547 3.772 0.00 0.00 +0.010 C BRANCH 55 57 ATOM 57 C LIG 1 1.137 -1.369 4.614 0.00 0.00 +0.002 C ATOM 58 C LIG 1 2.656 -1.302 4.646 0.00 0.00 +0.004 C ENDBRANCH 55 57 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 19