REMARK Name = BDB022181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -0.494 0.614 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.784 0.113 -0.723 0.00 0.00 +0.171 C ATOM 3 C LIG 1 -1.171 -0.674 -2.006 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -1.065 -0.168 -3.128 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.458 -2.016 -1.915 0.00 0.00 -0.269 N ATOM 6 H LIG 1 -1.607 -2.518 -2.781 0.00 0.00 +0.156 HD ATOM 7 C LIG 1 -1.554 -2.615 -0.689 0.00 0.00 +0.127 A ATOM 8 N LIG 1 -1.766 -3.933 -0.411 0.00 0.00 -0.253 N ATOM 9 C LIG 1 -1.943 -5.025 -1.335 0.00 0.00 +0.174 C ATOM 10 N LIG 1 -1.808 -4.182 0.915 0.00 0.00 -0.175 NA ATOM 11 C LIG 1 -1.636 -2.981 1.487 0.00 0.00 +0.066 A ATOM 12 C LIG 1 -1.649 -2.845 2.964 0.00 0.00 +0.068 C ATOM 13 C LIG 1 -1.483 -1.964 0.514 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 -5.043 1.286 1.937 0.00 0.00 +0.155 A ATOM 15 C LIG 1 -5.013 0.459 0.812 0.00 0.00 +0.165 A ATOM 16 F LIG 1 -6.139 0.212 0.126 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.827 -0.127 0.367 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -2.624 0.092 1.056 0.00 0.00 -0.035 A ATOM 19 C LIG 1 -2.656 0.936 2.180 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.850 1.524 2.619 0.00 0.00 +0.049 A BRANCH 14 22 ATOM 21 C LIG 1 -6.328 2.655 3.400 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -6.268 1.800 2.267 0.00 0.00 -0.492 OA ENDBRANCH 14 22 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 N LIG 1 0.681 0.263 -0.771 0.00 0.00 -0.299 N ATOM 24 H LIG 1 1.191 -0.282 -1.454 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.337 1.171 0.027 0.00 0.00 +0.245 C ATOM 26 O LIG 1 0.782 1.804 0.918 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 2.795 1.327 -0.214 0.00 0.00 +0.040 A ATOM 28 C LIG 1 3.343 1.225 -1.499 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.722 1.376 -1.688 0.00 0.00 +0.162 A ATOM 30 C LIG 1 5.558 1.634 -0.580 0.00 0.00 +0.162 A ATOM 31 C LIG 1 4.997 1.757 0.696 0.00 0.00 +0.050 A ATOM 32 C LIG 1 3.620 1.611 0.877 0.00 0.00 +0.017 A BRANCH 29 33 ATOM 33 O LIG 1 5.349 1.284 -2.906 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 4.535 1.191 -4.066 0.00 0.00 +0.277 C ENDBRANCH 29 33 BRANCH 30 35 ATOM 35 O LIG 1 6.897 1.758 -0.853 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 7.769 2.043 0.232 0.00 0.00 +0.277 C ENDBRANCH 30 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 6