REMARK Name = BDB037314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.218 2.365 0.621 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.021 1.630 0.698 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.085 0.289 0.381 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.467 0.020 0.300 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -2.186 1.104 0.622 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 1.085 -0.568 0.072 0.00 0.00 +0.083 C ATOM 7 C LIG 1 2.204 0.301 -0.520 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.274 2.021 1.050 0.00 0.00 -0.218 N ATOM 9 C LIG 1 2.365 1.692 0.150 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.487 2.218 0.160 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.394 -1.317 1.364 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.182 -2.709 1.402 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.455 -3.447 2.556 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.946 -2.800 3.679 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.208 -3.506 4.787 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.173 -1.430 3.671 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.901 -0.690 2.517 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.744 3.086 1.858 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.022 3.506 2.979 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.517 4.539 3.779 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.740 5.137 3.473 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.483 4.689 2.381 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.996 3.654 1.581 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.522 -0.343 -0.562 0.00 0.00 -0.299 N ATOM 25 H LIG 1 4.305 0.277 -0.377 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.740 -1.507 -1.260 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.841 -2.128 -1.815 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.148 -1.992 -1.336 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.494 -2.869 -2.376 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.803 -3.367 -2.491 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.760 -2.981 -1.540 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.418 -2.116 -0.498 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.114 -1.627 -0.391 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.155 -4.320 -3.608 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.495 -4.523 -3.744 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.607 -5.553 -3.429 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.721 -3.888 -4.826 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 2.184 4.226 1.995 0.00 0.00 +0.025 C ATOM 39 C LIG 1 1.346 3.815 0.789 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.145 -1.259 -0.093 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -3.510 -0.969 -0.498 0.00 0.00 -0.308 N ATOM 42 H LIG 1 -3.975 -0.351 0.161 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -3.827 -0.796 -1.833 0.00 0.00 +0.234 C ATOM 44 O LIG 1 -3.023 -1.057 -2.728 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -5.262 -0.307 -2.121 0.00 0.00 +0.137 C ATOM 46 C LIG 1 -5.528 -0.275 -3.646 0.00 0.00 +0.059 C ATOM 47 C LIG 1 -6.977 -0.591 -4.000 0.00 0.00 +0.162 C ATOM 48 O LIG 1 -7.842 -0.152 -2.961 0.00 0.00 -0.380 OA ATOM 49 C LIG 1 -7.714 -0.929 -1.774 0.00 0.00 +0.162 C ATOM 50 C LIG 1 -6.262 -1.263 -1.442 0.00 0.00 +0.059 C BRANCH 45 51 ATOM 51 C LIG 1 -5.402 1.061 -1.568 0.00 0.00 +0.079 C ATOM 52 N LIG 1 -5.522 2.122 -1.111 0.00 0.00 -0.195 NA ENDBRANCH 45 51 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10