REMARK Name = BDB037399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.599 -2.392 -1.762 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.232 -2.066 -1.781 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.292 -0.839 -1.409 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.619 -0.836 -1.900 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.915 -2.016 -2.469 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.542 0.227 -0.795 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.985 0.077 -1.331 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.881 -2.832 -2.113 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.496 -1.389 -1.339 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.683 -1.628 -1.075 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.388 0.098 0.725 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.018 1.246 1.449 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.169 1.211 2.840 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.091 0.032 3.523 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.050 -0.006 4.857 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.517 -1.108 2.844 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.671 -1.072 1.454 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.133 -4.221 -1.960 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.149 -4.821 -2.725 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.444 -6.175 -2.559 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.746 -6.930 -1.613 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.759 -6.330 -0.825 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.457 -4.975 -0.987 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.983 0.930 -0.675 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.753 0.450 -0.226 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.965 2.296 -0.807 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.058 2.902 -1.366 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.117 3.039 -0.227 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.904 4.348 0.232 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.963 5.096 0.772 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.237 4.508 0.854 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.456 3.212 0.378 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.401 2.482 -0.168 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -4.729 6.492 1.297 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.838 7.283 1.229 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.756 7.164 0.627 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.354 6.487 2.604 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.735 -3.331 -3.751 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.204 -3.593 -2.339 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.614 0.286 -1.911 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 3.468 0.226 -0.722 0.00 0.00 -0.295 N ATOM 42 C LIG 1 3.428 1.295 0.168 0.00 0.00 +0.240 C ATOM 43 O LIG 1 2.720 2.293 -0.007 0.00 0.00 -0.271 OA ATOM 44 C LIG 1 4.471 -0.843 -0.687 0.00 0.00 +0.132 C BRANCH 42 45 ATOM 45 C LIG 1 4.302 1.206 1.371 0.00 0.00 +0.074 C ATOM 46 C LIG 1 4.486 2.295 2.139 0.00 0.00 +0.096 C BRANCH 46 47 ATOM 47 C LIG 1 5.367 2.214 3.326 0.00 0.00 +0.332 C ATOM 48 O LIG 1 5.904 1.194 3.723 0.00 0.00 -0.246 OA BRANCH 47 49 ATOM 49 O LIG 1 5.469 3.458 3.880 0.00 0.00 -0.465 OA ATOM 50 C LIG 1 6.308 3.518 5.031 0.00 0.00 +0.280 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11