REMARK Name = BDB063633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.795 0.770 1.842 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.516 0.225 1.963 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.436 0.622 2.848 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 0.103 1.625 3.699 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -1.145 2.234 3.684 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -2.087 1.803 2.748 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.113 2.066 4.718 0.00 0.00 +0.265 C ATOM 8 N LIG 1 2.410 1.627 4.601 0.00 0.00 -0.295 N ATOM 9 C LIG 1 3.558 1.987 5.407 0.00 0.00 +0.116 C ATOM 10 C LIG 1 4.443 1.587 4.202 0.00 0.00 +0.002 C ATOM 11 C LIG 1 5.512 0.547 4.560 0.00 0.00 +0.012 C ATOM 12 C LIG 1 6.255 0.095 3.302 0.00 0.00 +0.023 C ATOM 13 C LIG 1 6.849 1.294 2.557 0.00 0.00 +0.070 C ATOM 14 C LIG 1 5.810 2.375 2.237 0.00 0.00 +0.023 C ATOM 15 C LIG 1 5.060 2.807 3.498 0.00 0.00 +0.012 C ATOM 16 C LIG 1 3.167 1.012 3.533 0.00 0.00 +0.116 C ATOM 17 O LIG 1 0.764 2.805 5.640 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 N LIG 1 7.627 0.902 1.389 0.00 0.00 -0.340 N ATOM 19 H LIG 1 8.640 1.002 1.516 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 7.277 0.197 0.262 0.00 0.00 +0.040 A ATOM 21 C LIG 1 8.252 -0.197 -0.653 0.00 0.00 +0.070 A ATOM 22 C LIG 1 9.707 -0.026 -0.605 0.00 0.00 +0.256 C ATOM 23 N LIG 1 10.221 -0.628 -1.722 0.00 0.00 -0.222 N ATOM 24 C LIG 1 9.230 -1.123 -2.521 0.00 0.00 +0.255 C ATOM 25 O LIG 1 9.317 -1.661 -3.608 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 10.309 0.531 0.297 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 7.968 -0.877 -1.827 0.00 0.00 +0.051 A ATOM 28 C LIG 1 6.682 -1.215 -2.184 0.00 0.00 +0.014 A ATOM 29 C LIG 1 5.671 -0.842 -1.300 0.00 0.00 +0.003 A ATOM 30 C LIG 1 5.968 -0.147 -0.102 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 11.630 -0.562 -2.076 0.00 0.00 +0.171 C ATOM 32 C LIG 1 11.849 0.539 -3.117 0.00 0.00 +0.240 C ATOM 33 O LIG 1 11.096 1.500 -3.268 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 13.011 0.440 -3.851 0.00 0.00 -0.255 N ATOM 35 H LIG 1 13.185 1.188 -4.510 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 13.952 -0.560 -3.814 0.00 0.00 +0.219 C ATOM 37 O LIG 1 14.973 -0.495 -4.494 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 13.701 -1.694 -2.846 0.00 0.00 +0.098 C ATOM 39 C LIG 1 12.213 -1.880 -2.579 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 4 7 BRANCH 1 44 ATOM 40 C LIG 1 -5.836 -0.970 -1.782 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.821 -0.527 -0.895 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -3.484 -0.887 -1.148 0.00 0.00 -0.014 A ATOM 43 C LIG 1 -2.473 -0.463 -0.268 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -2.791 0.301 0.855 0.00 0.00 +0.073 A ATOM 45 N LIG 1 -4.071 0.664 1.108 0.00 0.00 -0.254 NA ATOM 46 C LIG 1 -3.180 -1.669 -2.275 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -4.183 -2.097 -3.145 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.036 0.257 0.246 0.00 0.00 +0.120 A ATOM 49 C LIG 1 -5.508 -1.751 -2.899 0.00 0.00 +0.011 A BRANCH 40 55 ATOM 50 C LIG 1 -10.763 -4.770 1.546 0.00 0.00 +0.109 C ATOM 51 C LIG 1 -9.470 -4.362 0.888 0.00 0.00 +0.213 C ATOM 52 N LIG 1 -9.492 -3.229 0.084 0.00 0.00 -0.297 N ATOM 53 C LIG 1 -8.220 -2.879 -0.578 0.00 0.00 +0.146 C ATOM 54 C LIG 1 -8.257 -1.465 -1.037 0.00 0.00 +0.018 A ATOM 55 C LIG 1 -7.236 -0.635 -1.560 0.00 0.00 +0.098 A ATOM 56 N LIG 1 -7.707 0.588 -1.844 0.00 0.00 -0.170 NA ATOM 57 N LIG 1 -9.008 0.553 -1.496 0.00 0.00 -0.264 N ATOM 58 C LIG 1 -9.382 -0.670 -1.024 0.00 0.00 +0.046 A ATOM 59 C LIG 1 -10.712 -1.111 -0.539 0.00 0.00 +0.074 C ATOM 60 C LIG 1 -10.732 -2.655 -0.484 0.00 0.00 +0.114 C ATOM 61 O LIG 1 -8.444 -5.014 1.083 0.00 0.00 -0.276 OA BRANCH 57 62 ATOM 62 C LIG 1 -9.844 1.742 -1.654 0.00 0.00 +0.112 C ATOM 63 C LIG 1 -10.309 1.910 -3.105 0.00 0.00 +0.055 C ATOM 64 C LIG 1 -9.264 2.613 -3.958 0.00 0.00 +0.162 C ATOM 65 O LIG 1 -8.914 3.861 -3.362 0.00 0.00 -0.380 OA ATOM 66 C LIG 1 -8.253 3.678 -2.111 0.00 0.00 +0.162 C ATOM 67 C LIG 1 -9.191 3.020 -1.107 0.00 0.00 +0.055 C ENDBRANCH 57 62 ENDBRANCH 40 55 ENDBRANCH 1 44 TORSDOF 7