REMARK Name = BDB039508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.593 -1.381 -0.958 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -2.451 -2.762 -0.714 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -3.307 -3.899 -0.771 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.567 -5.005 -0.409 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -1.293 -4.581 -0.135 0.00 0.00 -0.335 N ATOM 6 C LIG 1 -0.198 -5.422 0.287 0.00 0.00 +0.150 C ATOM 7 C LIG 1 -1.200 -3.224 -0.314 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -0.082 -2.498 -0.125 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -0.235 -1.170 -0.346 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -1.439 -0.597 -0.764 0.00 0.00 +0.034 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 0.982 -0.357 -0.120 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.254 -0.877 -0.452 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.385 -0.106 -0.236 0.00 0.00 -0.017 A ATOM 14 C LIG 1 4.816 -0.414 -0.518 0.00 0.00 +0.144 C ATOM 15 N LIG 1 5.506 0.752 0.016 0.00 0.00 -0.282 N ATOM 16 C LIG 1 4.617 1.741 0.415 0.00 0.00 +0.248 C ATOM 17 O LIG 1 4.860 2.876 0.775 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.271 1.169 0.305 0.00 0.00 +0.042 A ATOM 19 C LIG 1 2.056 1.724 0.650 0.00 0.00 +0.014 A ATOM 20 C LIG 1 0.911 0.948 0.437 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 6.926 0.974 -0.234 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.146 1.737 -1.550 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.402 1.639 -2.525 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.311 2.464 -1.637 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.471 2.937 -2.516 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.332 2.533 -0.723 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.384 3.106 -0.992 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.129 1.793 0.578 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.652 1.668 0.917 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 9 11 BRANCH 1 30 ATOM 30 C LIG 1 -3.881 -0.726 -1.403 0.00 0.00 +0.120 C BRANCH 30 35 ATOM 31 C LIG 1 -7.755 0.355 0.755 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -6.727 1.318 1.103 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 -5.526 0.750 1.745 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -4.767 -0.270 0.839 0.00 0.00 +0.103 C ATOM 35 N LIG 1 -4.352 0.299 -0.464 0.00 0.00 -0.295 NA ATOM 36 C LIG 1 -5.426 1.121 -1.062 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -4.703 2.036 1.918 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -5.116 2.910 0.724 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -6.141 2.052 -0.034 0.00 0.00 +0.071 C ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 4