REMARK Name = BDB009898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.667 -1.448 -0.234 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.808 -0.488 0.282 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.449 -1.050 0.389 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.262 -2.359 -0.019 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.222 -3.293 -0.028 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.394 -2.826 0.417 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.670 -1.563 0.822 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.710 -0.623 0.804 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.026 -2.589 -0.398 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.375 -2.084 -0.163 0.00 0.00 +0.121 A ATOM 11 C LIG 1 4.001 -2.211 0.052 0.00 0.00 +0.057 A ATOM 12 C LIG 1 3.101 -1.278 -0.491 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.595 -0.237 -1.286 0.00 0.00 +0.012 A ATOM 14 C LIG 1 4.966 -0.103 -1.498 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.850 -1.020 -0.931 0.00 0.00 +0.045 A BRANCH 10 16 ATOM 16 O LIG 1 6.345 -2.918 0.321 0.00 0.00 -0.492 OA BRANCH 16 18 ATOM 17 C LIG 1 7.137 -4.916 1.349 0.00 0.00 +0.048 C ATOM 18 C LIG 1 5.907 -4.106 0.981 0.00 0.00 +0.225 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.519 -3.827 0.468 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.468 -5.006 0.155 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.685 -3.308 0.920 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -5.300 -4.070 0.904 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -1.976 0.676 1.203 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.368 1.348 0.753 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.343 1.208 1.321 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.181 0.495 2.376 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.027 1.390 -0.046 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.288 2.296 -0.070 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.153 1.036 -0.226 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.900 0.288 -0.709 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.206 0.816 0.797 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.863 1.988 -0.101 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.379 1.860 -1.412 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.070 2.991 -2.174 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.245 4.279 -1.649 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.734 4.413 -0.344 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.041 3.282 0.418 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.102 5.489 -2.484 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.437 5.577 -2.736 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.247 6.670 -1.901 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.510 5.478 -3.700 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11