REMARK Name = BDB048701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.332 0.897 0.162 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.042 2.157 -0.233 0.00 0.00 +0.292 A ATOM 3 O LIG 1 -0.263 2.921 0.598 0.00 0.00 -0.421 OA ATOM 4 C LIG 1 -0.149 4.114 -0.051 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -0.869 4.024 -1.228 0.00 0.00 +0.114 A ATOM 6 C LIG 1 -0.914 5.131 -2.087 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -0.218 6.294 -1.715 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.501 6.349 -0.515 0.00 0.00 +0.042 A ATOM 9 C LIG 1 0.545 5.248 0.341 0.00 0.00 +0.168 A ATOM 10 F LIG 1 1.233 5.304 1.488 0.00 0.00 -0.202 F ATOM 11 N LIG 1 -1.439 2.783 -1.325 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.650 0.285 1.296 0.00 0.00 +0.144 C BRANCH 12 15 ATOM 13 C LIG 1 2.937 -0.510 0.203 0.00 0.00 +0.122 A ATOM 14 C LIG 1 1.786 0.186 0.592 0.00 0.00 +0.050 A ATOM 15 C LIG 1 0.586 -0.484 0.878 0.00 0.00 -0.027 A ATOM 16 C LIG 1 0.554 -1.879 0.761 0.00 0.00 +0.005 A ATOM 17 C LIG 1 1.694 -2.578 0.365 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.881 -1.896 0.086 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 4.018 0.291 -0.030 0.00 0.00 -0.478 OA BRANCH 19 20 ATOM 20 C LIG 1 5.325 -0.250 -0.240 0.00 0.00 +0.281 C BRANCH 20 22 ATOM 21 C LIG 1 7.317 -0.705 1.296 0.00 0.00 +0.008 C ATOM 22 C LIG 1 5.843 -0.975 1.018 0.00 0.00 +0.053 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 5.503 -1.023 -1.556 0.00 0.00 +0.346 C ATOM 24 O LIG 1 4.737 -1.059 -2.506 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 6.680 -1.679 -1.644 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 6.653 -2.076 -2.541 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.077 0.033 -0.750 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 C LIG 1 -3.579 0.329 -0.717 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -4.224 0.035 0.636 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 O LIG 1 -3.964 -1.299 1.078 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.773 -2.312 0.648 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -4.441 -3.571 1.159 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.176 -4.703 0.803 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.252 -4.583 -0.071 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.590 -3.332 -0.586 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.853 -2.199 -0.227 0.00 0.00 +0.045 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13