REMARK Name = BDB001246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.931 -1.160 -0.911 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.947 0.228 -0.731 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.525 0.654 0.440 0.00 0.00 -0.267 N ATOM 4 H LIG 1 -2.226 0.054 0.844 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.485 0.995 -1.574 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.494 1.960 0.975 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -2.400 2.253 2.006 0.00 0.00 +0.147 A ATOM 8 F LIG 1 -3.257 1.305 2.419 0.00 0.00 -0.203 F ATOM 9 C LIG 1 -2.438 3.504 2.610 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -1.547 4.476 2.181 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -1.568 5.687 2.754 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -0.627 4.212 1.171 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -0.597 2.950 0.568 0.00 0.00 +0.029 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -1.376 -2.158 0.071 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -2.732 -2.784 -0.276 0.00 0.00 +0.019 C BRANCH 15 16 ATOM 16 C LIG 1 -3.897 -1.793 -0.203 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 -5.231 -2.478 -0.508 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 -6.412 -1.504 -0.574 0.00 0.00 -0.000 C BRANCH 18 20 ATOM 19 C LIG 1 -6.958 -1.543 1.920 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -6.674 -0.688 0.695 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 -0.280 -1.668 -2.128 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 1.163 -2.162 -1.915 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 2.116 -1.127 -1.369 0.00 0.00 -0.046 A ATOM 24 C LIG 1 2.557 -0.069 -2.173 0.00 0.00 +0.005 A ATOM 25 C LIG 1 3.419 0.903 -1.659 0.00 0.00 +0.015 A ATOM 26 C LIG 1 3.869 0.820 -0.340 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.417 -0.222 0.472 0.00 0.00 +0.015 A ATOM 28 C LIG 1 2.552 -1.192 -0.039 0.00 0.00 +0.005 A BRANCH 26 29 ATOM 29 S LIG 1 4.945 2.073 0.329 0.00 0.00 -0.108 S BRANCH 29 30 ATOM 30 C LIG 1 6.624 1.401 -0.088 0.00 0.00 +0.112 C ATOM 31 C LIG 1 6.861 1.464 -1.602 0.00 0.00 +0.034 C ATOM 32 C LIG 1 7.660 2.294 0.612 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 33 C LIG 1 6.786 -0.032 0.418 0.00 0.00 +0.321 C ATOM 34 O LIG 1 7.065 -1.014 -0.254 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 6.629 -0.175 1.752 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 6.763 -1.135 1.900 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14