REMARK Name = BDB004609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.112 -2.593 -0.547 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.920 -1.484 -0.240 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.082 -1.207 -0.972 0.00 0.00 +0.034 A ATOM 4 C LIG 1 2.434 -2.055 -2.022 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.634 -3.156 -2.342 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.478 -3.425 -1.611 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.833 -0.078 -0.583 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.448 0.452 0.188 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.976 0.418 -1.182 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.509 0.008 -2.205 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.579 1.600 -0.503 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.573 1.736 0.889 0.00 0.00 +0.014 A ATOM 13 C LIG 1 5.157 2.860 1.485 0.00 0.00 +0.016 A ATOM 14 C LIG 1 5.770 3.845 0.700 0.00 0.00 +0.016 A ATOM 15 C LIG 1 5.776 3.704 -0.691 0.00 0.00 +0.016 A ATOM 16 C LIG 1 5.193 2.583 -1.289 0.00 0.00 +0.014 A BRANCH 14 17 ATOM 17 S LIG 1 6.484 5.264 1.501 0.00 0.00 -0.016 S BRANCH 17 18 ATOM 18 C LIG 1 8.197 5.078 0.991 0.00 0.00 +0.448 C ATOM 19 F LIG 1 8.993 5.956 1.648 0.00 0.00 -0.160 F ATOM 20 F LIG 1 8.355 5.312 -0.334 0.00 0.00 -0.160 F ATOM 21 F LIG 1 8.670 3.837 1.252 0.00 0.00 -0.160 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 -1.142 -2.863 0.254 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 -2.115 -1.817 -0.040 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.288 -1.765 -1.040 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -6.613 -0.252 0.865 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -5.578 -1.184 1.093 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.366 -0.993 0.401 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -3.349 -1.943 0.633 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -3.500 -2.955 1.501 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -4.678 -3.046 2.113 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.207 0.117 -0.466 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -5.235 1.026 -0.671 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -5.720 -2.225 1.944 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -6.437 0.839 -0.009 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -8.218 -1.408 2.326 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -9.101 -1.445 2.814 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.496 -2.091 2.534 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -7.955 -0.339 1.523 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -8.811 0.522 1.352 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8