REMARK Name = BDB040242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.791 -0.029 0.530 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.271 -1.099 -0.240 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.891 -1.244 -0.478 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.044 -0.295 0.083 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.444 -0.182 0.016 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.736 0.994 0.825 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.437 1.563 1.333 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.618 2.532 2.048 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.555 0.744 0.850 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.909 0.903 1.091 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.065 1.451 1.049 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.163 0.782 0.472 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.510 1.183 0.659 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.714 2.301 1.486 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.647 2.985 2.065 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.336 2.563 1.845 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.749 0.354 -0.022 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.570 0.057 -1.561 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.361 1.348 -1.855 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.219 1.293 -2.898 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.613 2.462 -2.032 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -7.002 1.203 -0.458 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.032 -0.850 0.902 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.226 -1.674 0.563 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.329 -1.844 1.361 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.573 -1.278 2.660 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.166 -2.676 0.683 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.621 -3.004 -0.463 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.397 -2.386 -0.533 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.345 -2.378 -1.303 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.715 -1.938 -2.427 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.287 -3.266 -1.719 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.416 -3.106 -0.622 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.278 0.079 0.790 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.043 -0.037 -0.450 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 5.760 0.712 -1.080 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 7.486 0.064 -0.193 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 C LIG 1 8.382 -0.312 -1.412 0.00 0.00 +0.076 C ATOM 39 C LIG 1 8.085 -1.759 -1.847 0.00 0.00 +0.042 C ATOM 40 C LIG 1 8.146 0.618 -2.612 0.00 0.00 +0.042 C BRANCH 38 42 ATOM 41 C LIG 1 10.358 0.896 -0.636 0.00 0.00 +0.194 C ATOM 42 O LIG 1 9.777 -0.333 -1.044 0.00 0.00 -0.376 OA ENDBRANCH 38 42 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 10