REMARK Name = BDB037759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.023 0.869 2.092 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.824 0.717 0.950 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.365 0.259 -0.272 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.533 -0.005 -1.033 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.634 0.289 -0.327 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.091 0.104 -0.558 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.893 0.960 0.452 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.188 0.930 0.788 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.371 0.789 1.900 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.168 0.664 2.837 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.429 -1.383 -0.537 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.030 -2.266 0.482 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.401 -3.613 0.448 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.184 -4.086 -0.596 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.536 -5.377 -0.625 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.606 -3.237 -1.609 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.234 -1.892 -1.577 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.072 1.812 1.470 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.457 1.614 1.366 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.341 2.487 2.002 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.851 3.573 2.726 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.476 3.794 2.807 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.586 2.923 2.174 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.336 0.716 0.432 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.764 0.505 1.329 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.109 1.070 -0.646 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.639 1.576 -1.659 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.572 0.828 -0.529 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.441 1.618 -1.295 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.830 1.422 -1.232 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.336 0.423 -0.386 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.473 -0.376 0.365 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.093 -0.180 0.292 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.769 2.293 -2.031 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.189 2.849 -3.130 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.255 3.332 -1.297 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.859 1.616 -2.488 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.549 -0.763 3.891 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.514 0.700 3.465 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.696 -0.555 -2.434 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 N LIG 1 -1.758 0.194 -3.335 0.00 0.00 -0.274 N ATOM 42 H LIG 1 -1.818 1.202 -3.148 0.00 0.00 +0.158 HD BRANCH 41 43 ATOM 43 C LIG 1 -1.522 -0.156 -4.605 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -1.327 -0.450 -5.705 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -2.489 -2.071 -2.531 0.00 0.00 +0.057 C BRANCH 45 46 ATOM 46 C LIG 1 -3.364 -2.862 -1.567 0.00 0.00 +0.158 C BRANCH 46 47 ATOM 47 O LIG 1 -3.181 -4.256 -1.789 0.00 0.00 -0.395 OA ATOM 48 H LIG 1 -2.242 -4.460 -1.632 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 4 40 TORSDOF 12