REMARK Name = BDB040995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.184 -2.543 -0.510 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.052 -1.893 -0.381 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.198 -0.530 -0.215 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.570 -0.274 -0.434 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.240 -1.407 -0.690 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.056 0.372 0.091 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.132 -0.475 0.602 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.345 -2.405 -0.437 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.330 -1.772 -0.228 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.467 -2.126 -0.565 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.224 1.201 -1.159 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.459 0.644 -2.428 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.737 1.461 -3.527 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.790 2.838 -3.364 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.059 3.618 -4.420 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.572 3.418 -2.123 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.292 2.603 -1.025 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.836 -3.700 -0.113 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.106 -4.088 -0.568 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.617 -5.343 -0.234 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.877 -6.208 0.571 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.630 -5.815 1.053 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.111 -4.561 0.722 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.409 0.241 0.660 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.113 -0.055 -0.006 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.614 1.306 1.502 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.739 1.746 2.239 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.958 1.947 1.458 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.111 1.246 1.081 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.361 1.891 1.052 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.440 3.242 1.427 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.295 3.937 1.817 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.059 3.291 1.836 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.603 1.124 0.665 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.628 1.924 0.261 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.384 0.254 -0.360 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.090 0.378 1.693 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.525 -3.463 -2.793 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.384 -3.760 -1.305 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.287 1.042 -0.415 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 -3.549 1.396 0.984 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -4.116 0.649 1.390 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.273 2.664 1.074 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 C LIG 1 -4.590 3.013 2.542 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 N LIG 1 -5.316 4.277 2.670 0.00 0.00 -0.329 NA ATOM 46 H LIG 1 -6.165 4.245 2.107 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -4.748 5.034 2.291 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11