REMARK Name = BDB020089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.899 0.714 0.651 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.519 -0.514 0.358 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.880 -1.491 -0.422 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.576 -1.245 -0.871 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.076 -0.047 -0.554 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.590 0.933 0.193 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.561 -2.747 -0.757 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.527 -2.859 -1.775 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.150 -4.048 -2.057 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.812 -5.135 -1.335 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -2.872 -5.117 -0.326 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.243 -3.911 -0.037 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.918 -1.641 -2.607 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -4.557 -0.679 -1.877 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.764 -1.926 -3.641 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -2.850 -1.017 -3.186 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 1.463 0.153 -1.056 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.277 0.957 -0.286 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.998 1.156 0.662 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.829 -0.407 -2.082 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.691 1.074 -0.582 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.477 -0.009 0.144 0.00 0.00 -0.027 A ATOM 23 C LIG 1 4.680 0.012 1.538 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.383 -1.017 2.183 0.00 0.00 -0.015 A ATOM 25 C LIG 1 5.633 -0.975 3.659 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.890 -2.067 1.416 0.00 0.00 +0.126 A ATOM 27 F LIG 1 6.579 -3.053 2.007 0.00 0.00 -0.205 F ATOM 28 C LIG 1 5.688 -2.119 0.042 0.00 0.00 +0.039 A ATOM 29 C LIG 1 4.979 -1.097 -0.590 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.155 2.458 -0.196 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.023 3.599 -1.178 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.384 3.061 -0.834 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -2.607 1.775 1.471 0.00 0.00 +0.161 C BRANCH 33 40 ATOM 34 C LIG 1 -6.556 3.096 -1.255 0.00 0.00 +0.088 C ATOM 35 C LIG 1 -5.648 2.585 -0.201 0.00 0.00 +0.122 A ATOM 36 O LIG 1 -6.228 1.935 0.911 0.00 0.00 -0.428 OA ATOM 37 C LIG 1 -5.111 1.573 1.651 0.00 0.00 +0.296 A ATOM 38 N LIG 1 -5.278 0.923 2.744 0.00 0.00 -0.250 NA ATOM 39 H LIG 1 -4.382 0.720 3.180 0.00 0.00 +0.191 HD ATOM 40 N LIG 1 -3.962 2.004 1.023 0.00 0.00 -0.295 N ATOM 41 C LIG 1 -4.321 2.629 -0.139 0.00 0.00 +0.132 A ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 8