REMARK Name = BDB039474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.922 0.380 -0.230 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.335 1.458 0.415 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.875 2.387 0.984 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.883 1.278 0.306 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.644 0.062 -0.324 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.345 -0.361 -0.554 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.262 0.454 -0.151 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.552 1.682 0.502 0.00 0.00 +0.011 A ATOM 9 C LIG 1 1.866 2.105 0.734 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.936 -0.617 -0.628 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.217 0.137 1.275 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.060 0.186 0.868 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.032 -0.367 1.590 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.285 -0.780 2.477 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.719 -0.525 1.208 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.949 -1.190 1.899 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.343 0.056 -0.164 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.258 1.227 -0.521 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.706 0.766 -0.482 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.131 0.012 -0.398 0.00 0.00 +0.074 A ATOM 21 N LIG 1 -1.323 -1.325 -0.321 0.00 0.00 -0.229 NA ATOM 22 C LIG 1 -2.592 -1.721 -0.536 0.00 0.00 +0.142 A ATOM 23 C LIG 1 -3.687 -0.912 -0.833 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.819 -1.773 -0.955 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -4.394 -3.067 -0.736 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -3.473 0.477 -0.934 0.00 0.00 -0.021 A ATOM 27 N LIG 1 -3.049 -3.013 -0.502 0.00 0.00 -0.329 N ATOM 28 C LIG 1 -2.155 0.917 -0.704 0.00 0.00 +0.034 A BRANCH 27 29 ATOM 29 C LIG 1 -2.214 -4.191 -0.185 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -2.286 -5.478 -0.975 0.00 0.00 +0.027 C ATOM 31 C LIG 1 -1.065 -4.614 -1.069 0.00 0.00 +0.027 C ENDBRANCH 27 29 BRANCH 26 32 ATOM 32 C LIG 1 -4.563 1.470 -1.266 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -5.526 1.637 -0.179 0.00 0.00 -0.295 NA ATOM 34 C LIG 1 -4.966 2.253 1.036 0.00 0.00 +0.121 C ATOM 35 C LIG 1 -6.144 2.959 1.710 0.00 0.00 +0.181 C ATOM 36 F LIG 1 -6.407 2.422 2.926 0.00 0.00 -0.244 F ATOM 37 C LIG 1 -7.324 2.739 0.782 0.00 0.00 +0.053 C ATOM 38 C LIG 1 -6.668 2.469 -0.558 0.00 0.00 +0.087 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 7 20 TORSDOF 5