REMARK Name = BDB011817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.333 0.766 -0.643 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.974 1.362 -1.014 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.853 2.589 -1.168 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.138 0.522 -1.087 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.226 -0.628 -1.967 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.831 -1.529 -2.243 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.642 -2.610 -3.133 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.588 -2.847 -3.735 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.647 -2.000 -3.454 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -2.110 -1.438 -1.649 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.638 -2.396 -0.775 0.00 0.00 +0.221 C ATOM 12 O LIG 1 -3.757 -2.257 -0.271 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 1.464 -0.913 -2.589 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.787 -0.157 -1.750 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -3.386 2.467 0.800 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -3.280 1.875 -0.446 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -3.373 2.508 -1.231 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -2.868 2.001 1.812 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -4.170 3.803 0.798 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -3.185 4.929 0.481 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -5.548 5.206 2.272 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -4.861 3.940 2.092 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -4.181 3.787 2.842 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 1.361 1.137 -0.545 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 2.184 0.234 0.377 0.00 0.00 +0.020 A ATOM 26 C LIG 1 3.611 0.151 0.262 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.316 -0.714 1.140 0.00 0.00 -0.017 A ATOM 28 C LIG 1 5.713 -0.848 1.054 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.449 -0.116 0.121 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.785 0.760 -0.734 0.00 0.00 +0.015 A ATOM 31 C LIG 1 3.624 -1.439 2.114 0.00 0.00 +0.012 A ATOM 32 C LIG 1 2.246 -1.310 2.262 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.393 0.888 -0.664 0.00 0.00 +0.010 A ATOM 34 C LIG 1 1.526 -0.466 1.421 0.00 0.00 +0.125 A BRANCH 29 35 ATOM 35 C LIG 1 7.925 -0.222 0.017 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.637 0.458 -0.698 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.438 -1.184 0.807 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.402 -1.140 0.635 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 34 39 ATOM 39 O LIG 1 0.172 -0.284 1.534 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -0.418 -0.530 2.809 0.00 0.00 +0.277 C ENDBRANCH 34 39 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 41 ATOM 41 C LIG 1 -1.783 -3.614 -0.446 0.00 0.00 +0.111 C BRANCH 41 42 ATOM 42 C LIG 1 -2.275 -4.316 0.817 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 N LIG 1 -1.446 -5.487 1.120 0.00 0.00 -0.330 NA ATOM 44 H LIG 1 -0.473 -5.212 1.235 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -1.744 -5.874 2.012 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 11 41 TORSDOF 11