REMARK Name = BDB061700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.898 -0.044 -1.204 0.00 0.00 +0.073 A ATOM 2 N LIG 1 -2.052 0.679 -0.413 0.00 0.00 -0.249 NA ATOM 3 C LIG 1 -0.792 0.240 -0.232 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.326 -0.934 -0.831 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.992 -1.305 -0.587 0.00 0.00 +0.123 A ATOM 6 N LIG 1 1.843 -0.603 0.193 0.00 0.00 -0.239 NA ATOM 7 C LIG 1 1.383 0.521 0.776 0.00 0.00 +0.125 A ATOM 8 C LIG 1 -1.201 -1.671 -1.642 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.078 0.960 0.568 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -2.503 -1.221 -1.831 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -4.320 0.518 -1.355 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -4.573 0.860 -2.830 0.00 0.00 +0.048 C BRANCH 11 17 ATOM 13 C LIG 1 -7.924 0.015 1.968 0.00 0.00 +0.104 C ATOM 14 N LIG 1 -7.614 -1.133 1.119 0.00 0.00 -0.305 NA ATOM 15 C LIG 1 -6.249 -1.624 1.329 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -5.160 -0.724 0.740 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -5.393 -0.448 -0.763 0.00 0.00 +0.029 C ATOM 18 C LIG 1 -6.833 0.070 -0.952 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -7.863 -0.856 -0.298 0.00 0.00 +0.084 C ENDBRANCH 11 17 BRANCH 11 20 ATOM 20 O LIG 1 -4.402 1.769 -0.644 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 -3.512 1.895 -0.252 0.00 0.00 +0.211 HD ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 7 22 ATOM 22 N LIG 1 2.220 1.314 1.594 0.00 0.00 -0.297 N ATOM 23 H LIG 1 1.731 1.585 2.445 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 3.606 1.171 1.839 0.00 0.00 +0.070 A ATOM 25 C LIG 1 4.136 1.655 3.041 0.00 0.00 +0.146 A ATOM 26 F LIG 1 3.308 2.184 3.957 0.00 0.00 -0.204 F ATOM 27 C LIG 1 5.495 1.598 3.322 0.00 0.00 +0.061 A ATOM 28 C LIG 1 6.373 1.055 2.377 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.889 0.573 1.139 0.00 0.00 +0.049 A ATOM 30 C LIG 1 4.503 0.660 0.892 0.00 0.00 +0.050 A BRANCH 29 31 ATOM 31 N LIG 1 6.785 0.044 0.190 0.00 0.00 -0.324 N ATOM 32 C LIG 1 6.313 -1.117 -0.600 0.00 0.00 +0.133 C ATOM 33 C LIG 1 7.482 -1.666 -1.435 0.00 0.00 +0.178 C ATOM 34 O LIG 1 8.011 -0.654 -2.310 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.492 0.463 -1.541 0.00 0.00 +0.178 C ATOM 36 C LIG 1 7.373 1.086 -0.688 0.00 0.00 +0.133 C ENDBRANCH 29 31 BRANCH 28 37 ATOM 37 C LIG 1 7.770 0.994 2.706 0.00 0.00 +0.101 C ATOM 38 N LIG 1 8.893 0.982 3.003 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 22 24 ENDBRANCH 7 22 TORSDOF 7