REMARK Name = BDB041737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.518 0.677 1.462 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.008 0.202 0.243 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.453 -0.843 -0.459 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.404 -1.171 -1.438 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.471 -0.375 -1.383 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.147 -1.452 -0.118 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.634 -0.572 0.881 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.120 0.603 -0.499 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.250 0.230 1.870 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.241 0.589 2.948 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.385 -2.857 0.424 0.00 0.00 -0.016 A ATOM 12 C LIG 1 0.472 -3.919 0.061 0.00 0.00 +0.044 A ATOM 13 C LIG 1 0.260 -5.212 0.559 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -0.773 -5.462 1.458 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -1.601 -4.422 1.862 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.407 -3.134 1.357 0.00 0.00 +0.006 A BRANCH 12 17 ATOM 17 N LIG 1 1.558 -3.745 -0.864 0.00 0.00 -0.252 N ATOM 18 H LIG 1 2.112 -2.875 -0.742 0.00 0.00 +0.164 HD BRANCH 17 19 ATOM 19 C LIG 1 1.242 -4.123 -2.111 0.00 0.00 +0.171 C ATOM 20 N LIG 1 0.965 -4.427 -3.194 0.00 0.00 -0.174 NA ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.768 1.868 -0.580 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -3.112 3.045 -0.191 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -3.759 4.278 -0.311 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.049 4.345 -0.835 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.693 3.182 -1.253 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -5.053 1.947 -1.137 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.555 0.381 0.236 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.645 1.286 0.686 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.657 -0.090 -0.448 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.836 -1.284 -0.671 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.659 0.921 -0.882 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.983 0.507 -1.077 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.967 1.422 -1.488 0.00 0.00 +0.056 A ATOM 34 C LIG 1 5.596 2.755 -1.723 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.274 3.167 -1.545 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.305 2.254 -1.127 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 7.389 0.967 -1.710 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.300 1.967 -1.548 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.586 0.481 -2.966 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.770 -0.024 -0.857 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 1 42 ATOM 41 C LIG 1 -2.947 0.280 3.449 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -2.356 1.308 2.490 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 8