REMARK Name = BDB008826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.050 -1.874 -0.621 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.667 -1.965 -0.484 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.084 -3.181 -0.177 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.271 -3.077 -0.088 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.565 -1.815 -0.341 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.761 -4.324 -0.004 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.080 -4.169 -0.175 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.404 -1.104 -0.616 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.737 -3.023 -0.471 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.936 -1.299 -0.396 0.00 0.00 +0.021 A ATOM 11 C LIG 1 3.325 -0.132 0.263 0.00 0.00 +0.059 A ATOM 12 C LIG 1 4.647 0.324 0.181 0.00 0.00 +0.142 A ATOM 13 O LIG 1 4.889 1.496 0.866 0.00 0.00 -0.489 OA ATOM 14 C LIG 1 6.289 1.720 1.068 0.00 0.00 +0.248 C ATOM 15 C LIG 1 7.070 1.518 -0.225 0.00 0.00 +0.146 C ATOM 16 N LIG 1 6.947 0.123 -0.659 0.00 0.00 -0.327 N ATOM 17 C LIG 1 7.777 -0.279 -1.787 0.00 0.00 +0.129 C ATOM 18 C LIG 1 5.628 -0.360 -0.574 0.00 0.00 +0.072 A ATOM 19 C LIG 1 5.229 -1.557 -1.183 0.00 0.00 +0.027 A ATOM 20 C LIG 1 3.908 -2.020 -1.096 0.00 0.00 +0.013 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.715 -0.689 -0.910 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.280 0.118 -0.481 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.690 0.478 -1.657 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.178 -0.671 -0.786 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.602 -0.542 0.690 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.351 0.781 1.460 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.847 1.108 1.327 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -6.108 -0.378 1.023 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.913 -5.414 -0.013 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -2.513 -6.545 0.209 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.244 -5.190 -0.138 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -4.639 -6.077 -0.016 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.341 0.253 -1.146 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.150 1.295 -0.161 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.165 1.109 1.230 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.637 2.115 2.079 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.095 3.334 1.562 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -1.074 3.527 0.175 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.600 2.523 -0.674 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.627 4.400 2.489 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -1.754 5.619 1.895 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.834 4.597 3.578 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.862 4.091 2.973 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9