REMARK Name = BDB019910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.476 0.342 0.506 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.470 -0.679 -0.454 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.619 -1.446 -0.693 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.788 -1.136 0.021 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.818 -0.096 0.966 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.652 0.643 1.199 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.611 -2.531 -1.683 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -0.887 -3.728 -1.524 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -0.881 -4.710 -2.482 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -1.616 -4.520 -3.597 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -2.368 -3.387 -3.829 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.362 -2.387 -2.862 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.067 -3.978 -0.262 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -0.769 -3.783 0.893 0.00 0.00 -0.164 F ATOM 15 F LIG 1 1.028 -3.159 -0.167 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.432 -5.246 -0.164 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.941 0.463 0.651 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.913 -0.545 0.616 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.748 1.135 0.798 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.650 2.295 1.179 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.205 1.065 1.032 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.405 2.197 -1.529 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.397 1.183 -1.082 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.492 -0.140 -1.511 0.00 0.00 +0.126 A ATOM 25 F LIG 1 7.504 -0.514 -2.307 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.554 -1.091 -1.127 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.487 -0.721 -0.306 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.345 0.607 0.132 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.315 1.549 -0.269 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.430 0.827 2.509 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.646 -0.549 3.099 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.759 0.462 3.135 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -4.106 0.243 1.678 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -4.926 1.069 0.829 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -6.000 0.632 0.134 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -6.428 -0.557 -0.052 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -7.273 -0.465 -0.626 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -6.682 1.675 -0.407 0.00 0.00 -0.461 OA ATOM 39 C LIG 1 -5.917 2.874 -0.159 0.00 0.00 +0.191 C ATOM 40 C LIG 1 -6.855 3.998 0.238 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -4.923 2.502 0.942 0.00 0.00 +0.154 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8