REMARK Name = BDB037735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.654 -1.986 -1.665 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.527 -1.290 -1.214 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.280 0.049 -1.456 0.00 0.00 +0.030 A ATOM 4 C LIG 1 1.028 0.295 -0.975 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.536 -0.805 -0.395 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.248 0.940 -2.156 0.00 0.00 +0.057 C ATOM 7 C LIG 1 -2.659 0.302 -2.130 0.00 0.00 +0.167 C ATOM 8 N LIG 1 0.543 -1.720 -0.459 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -2.690 -1.235 -2.245 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.696 -1.770 -2.732 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 0.716 -2.929 0.337 0.00 0.00 +0.114 C ATOM 12 C LIG 1 1.779 -3.857 -0.258 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.940 -5.088 0.620 0.00 0.00 +0.162 C ATOM 14 O LIG 1 2.255 -4.718 1.961 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 1.236 -3.927 2.570 0.00 0.00 +0.162 C ATOM 16 C LIG 1 1.041 -2.625 1.808 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 1.837 1.514 -1.107 0.00 0.00 +0.268 C ATOM 18 N LIG 1 2.378 2.072 0.061 0.00 0.00 -0.283 N ATOM 19 C LIG 1 2.011 1.618 1.404 0.00 0.00 +0.133 C ATOM 20 O LIG 1 2.065 1.996 -2.216 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 3.487 3.034 -0.115 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 3.744 3.905 1.057 0.00 0.00 +0.085 C ATOM 23 N LIG 1 3.940 4.578 1.983 0.00 0.00 -0.195 NA ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 4.795 2.357 -0.587 0.00 0.00 +0.053 C BRANCH 24 25 ATOM 25 C LIG 1 5.323 1.276 0.368 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 6.667 0.798 -0.008 0.00 0.00 -0.308 NA ATOM 27 C LIG 1 7.219 -0.029 1.070 0.00 0.00 +0.104 C ATOM 28 C LIG 1 6.646 0.023 -1.252 0.00 0.00 +0.104 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 29 ATOM 29 N LIG 1 -3.608 0.705 -1.075 0.00 0.00 -0.299 N ATOM 30 H LIG 1 -4.579 0.665 -1.357 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.354 0.620 0.275 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -2.283 0.290 0.765 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.504 0.929 1.170 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -5.506 1.837 0.800 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -6.578 2.109 1.668 0.00 0.00 +0.056 A ATOM 36 C LIG 1 -6.617 1.475 2.920 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -5.612 0.584 3.297 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.556 0.315 2.426 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 -7.645 3.103 1.278 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -8.860 2.829 1.829 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -7.335 4.371 1.658 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.851 3.154 -0.068 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 -1.286 2.382 -1.682 0.00 0.00 -0.001 C ATOM 44 C LIG 1 -0.579 3.477 -2.446 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -2.076 3.420 -2.449 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 -2.759 -3.929 -0.591 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.821 -3.435 -1.686 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 12