REMARK Name = BDB016838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.541 -0.010 -0.679 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -2.660 -0.077 0.545 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.331 0.075 -0.084 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.406 0.274 -1.426 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -0.185 0.414 -1.987 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 0.662 0.293 -0.974 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -0.008 0.039 0.231 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -2.778 0.248 -1.863 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -3.160 0.389 -3.014 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -7.519 -1.439 1.945 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -6.925 -0.912 0.664 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.730 -0.613 -0.479 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -7.097 -0.157 -1.620 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -8.107 0.027 -2.539 0.00 0.00 +0.135 A ATOM 15 N LIG 1 -9.261 -0.293 -1.989 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -7.895 0.510 -3.922 0.00 0.00 +0.088 C ATOM 17 C LIG 1 -5.725 0.044 -1.713 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -4.924 -0.206 -0.656 0.00 0.00 +0.055 A ATOM 19 N LIG 1 -9.024 -0.695 -0.695 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 -5.588 -0.717 0.556 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 2.085 0.360 -1.026 0.00 0.00 -0.006 C ATOM 22 C LIG 1 2.948 -0.807 -1.445 0.00 0.00 +0.057 C ATOM 23 C LIG 1 4.337 -0.370 -1.904 0.00 0.00 +0.116 C ATOM 24 N LIG 1 4.902 0.624 -0.996 0.00 0.00 -0.263 N ATOM 25 C LIG 1 6.255 0.687 -0.711 0.00 0.00 +0.403 C ATOM 26 O LIG 1 6.790 1.637 -0.150 0.00 0.00 -0.226 OA ATOM 27 C LIG 1 4.126 1.832 -0.782 0.00 0.00 +0.138 C ATOM 28 C LIG 1 2.653 1.554 -0.761 0.00 0.00 -0.001 C BRANCH 25 29 ATOM 29 O LIG 1 6.928 -0.424 -1.112 0.00 0.00 -0.450 OA BRANCH 29 30 ATOM 30 C LIG 1 8.336 -0.404 -0.838 0.00 0.00 +0.236 C BRANCH 30 31 ATOM 31 C LIG 1 8.954 -1.728 -1.304 0.00 0.00 +0.021 C ATOM 32 C LIG 1 8.367 -2.916 -0.537 0.00 0.00 +0.010 C ATOM 33 C LIG 1 10.472 -1.693 -1.147 0.00 0.00 +0.010 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 6 21 BRANCH 2 34 ATOM 34 C LIG 1 -2.972 1.023 1.549 0.00 0.00 -0.021 A ATOM 35 C LIG 1 -3.220 0.699 2.895 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -3.509 1.697 3.831 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.553 3.030 3.431 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -3.905 4.256 4.584 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -3.310 3.374 2.105 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.022 2.377 1.169 0.00 0.00 +0.007 A ENDBRANCH 2 34 BRANCH 7 41 ATOM 41 C LIG 1 0.616 -0.234 1.524 0.00 0.00 +0.083 C ATOM 42 C LIG 1 0.020 -1.449 2.236 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.634 0.999 2.424 0.00 0.00 +0.030 C ENDBRANCH 7 41 TORSDOF 7