REMARK Name = BDB024940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.725 0.835 1.009 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.447 1.144 1.514 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.315 2.261 2.473 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.150 3.599 1.740 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.213 2.006 3.498 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.883 1.808 2.809 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.989 0.803 1.698 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.810 0.174 1.233 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.478 0.342 1.675 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.216 -0.460 0.939 0.00 0.00 +0.122 A ATOM 11 N LIG 1 -0.456 -1.139 0.014 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.857 -0.751 0.199 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.059 -1.100 -0.411 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.223 -0.463 0.042 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.229 0.486 1.079 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.017 -0.088 0.257 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.954 -2.105 -0.966 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.754 -1.621 -2.414 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.198 -2.649 -3.470 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -0.888 -4.104 -3.096 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.111 -4.221 -1.955 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.407 -3.524 -0.700 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.673 -2.521 -3.777 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.543 -2.113 -3.026 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.976 -2.962 -5.012 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.945 -2.839 -5.094 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.778 -0.537 1.145 0.00 0.00 +0.055 C ATOM 28 C LIG 1 -3.248 -0.770 2.575 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -3.384 -1.863 1.564 0.00 0.00 +0.020 C BRANCH 27 30 ATOM 30 C LIG 1 -3.550 0.471 0.321 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -3.430 1.845 0.553 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -4.076 2.821 -0.135 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 -4.902 2.415 -1.116 0.00 0.00 +0.220 A ATOM 34 C LIG 1 -5.087 1.087 -1.456 0.00 0.00 +0.068 A ATOM 35 C LIG 1 -4.407 0.113 -0.725 0.00 0.00 +0.011 A BRANCH 33 36 ATOM 36 O LIG 1 -5.567 3.344 -1.878 0.00 0.00 -0.417 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.568 4.620 -1.270 0.00 0.00 +0.542 C ATOM 38 F LIG 1 -6.448 4.615 -0.235 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.081 5.488 -2.187 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 41 ATOM 40 C LIG 1 8.003 1.437 0.986 0.00 0.00 +0.282 C ATOM 41 O LIG 1 6.684 1.702 1.462 0.00 0.00 -0.453 OA ENDBRANCH 1 41 TORSDOF 8