REMARK Name = BDB034596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.403 -0.048 -2.057 0.00 0.00 -0.280 N ATOM 2 H LIG 1 -0.178 -0.497 -2.754 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.181 0.977 -1.326 0.00 0.00 +0.267 C ATOM 4 O LIG 1 0.375 1.742 -0.549 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.039 -0.409 -1.094 0.00 0.00 -0.032 A ATOM 6 C LIG 1 2.692 0.025 -1.106 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.750 -0.465 -2.016 0.00 0.00 +0.034 A ATOM 8 C LIG 1 2.146 -1.437 -2.937 0.00 0.00 +0.023 A ATOM 9 C LIG 1 3.460 -1.899 -2.953 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.389 -1.390 -2.045 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 5.110 0.178 -0.024 0.00 0.00 +0.080 C ATOM 12 C LIG 1 6.527 0.478 -0.583 0.00 0.00 +0.177 C ATOM 13 O LIG 1 6.496 1.829 -0.082 0.00 0.00 -0.378 OA ATOM 14 C LIG 1 5.085 1.711 0.222 0.00 0.00 +0.177 C BRANCH 11 15 ATOM 15 C LIG 1 5.086 -0.704 1.235 0.00 0.00 +0.248 C ATOM 16 F LIG 1 3.827 -0.641 1.768 0.00 0.00 -0.236 F BRANCH 15 19 ATOM 17 C LIG 1 7.214 -2.677 2.378 0.00 0.00 +0.151 C ATOM 18 N LIG 1 7.010 -1.314 2.788 0.00 0.00 -0.318 N ATOM 19 C LIG 1 6.085 -0.417 2.309 0.00 0.00 +0.168 A ATOM 20 N LIG 1 6.218 0.704 2.992 0.00 0.00 -0.132 NA ATOM 21 N LIG 1 7.246 0.552 3.891 0.00 0.00 -0.138 NA ATOM 22 C LIG 1 7.708 -0.667 3.759 0.00 0.00 +0.224 A ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 -1.647 1.121 -1.559 0.00 0.00 +0.129 A ATOM 24 N LIG 1 -2.059 2.318 -2.023 0.00 0.00 -0.227 NA ATOM 25 C LIG 1 -3.378 2.466 -2.218 0.00 0.00 +0.133 A ATOM 26 N LIG 1 -4.268 1.473 -2.005 0.00 0.00 -0.235 NA ATOM 27 C LIG 1 -3.815 0.286 -1.543 0.00 0.00 +0.059 A ATOM 28 C LIG 1 -2.479 0.057 -1.306 0.00 0.00 +0.057 A BRANCH 25 29 ATOM 29 C LIG 1 -3.889 3.795 -2.716 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -4.944 4.545 -1.934 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.539 5.067 -1.976 0.00 0.00 +0.012 C ENDBRANCH 25 29 BRANCH 27 32 ATOM 32 C LIG 1 -4.843 -0.801 -1.285 0.00 0.00 +0.140 C BRANCH 32 33 ATOM 33 N LIG 1 -4.782 -1.353 0.075 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 -5.181 -0.364 1.096 0.00 0.00 +0.091 C ATOM 35 C LIG 1 -5.580 -1.252 2.254 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -5.039 -0.993 3.643 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -6.484 -0.721 3.345 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -5.727 -2.662 1.759 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -5.700 -2.487 0.245 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 3 23 TORSDOF 8