REMARK Name = BDB011068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.646 -0.203 0.313 0.00 0.00 -0.321 N ATOM 2 C LIG 1 -0.858 1.133 0.585 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -1.553 1.121 1.786 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -1.892 2.216 2.481 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -1.500 3.350 1.895 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -0.857 3.476 0.713 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -1.878 -0.144 2.162 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 -0.546 2.361 0.011 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -1.404 -0.939 1.217 0.00 0.00 +0.156 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.657 -2.437 1.118 0.00 0.00 +0.216 C ATOM 11 C LIG 1 -2.780 -2.762 0.137 0.00 0.00 +0.127 A ATOM 12 C LIG 1 -3.669 -3.795 0.435 0.00 0.00 +0.145 A ATOM 13 C LIG 1 -4.692 -4.080 -0.465 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -4.789 -3.357 -1.648 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.851 -2.369 -1.889 0.00 0.00 +0.111 A ATOM 16 O LIG 1 -3.637 -4.551 1.572 0.00 0.00 -0.490 OA ATOM 17 C LIG 1 -2.429 -4.443 2.328 0.00 0.00 +0.233 C ATOM 18 N LIG 1 -2.851 -2.059 -1.035 0.00 0.00 -0.253 NA ATOM 19 C LIG 1 -2.006 -2.998 2.500 0.00 0.00 +0.096 C ATOM 20 F LIG 1 -0.494 -3.071 0.746 0.00 0.00 -0.227 F ENDBRANCH 9 10 BRANCH 5 21 ATOM 21 C LIG 1 -1.814 4.602 2.614 0.00 0.00 +0.287 A ATOM 22 O LIG 1 -1.405 5.747 2.007 0.00 0.00 -0.385 OA ATOM 23 C LIG 1 -1.806 6.730 2.856 0.00 0.00 +0.436 A ATOM 24 O LIG 1 -1.638 7.925 2.694 0.00 0.00 -0.221 OA ATOM 25 N LIG 1 -2.422 6.107 3.904 0.00 0.00 -0.208 N ATOM 26 H LIG 1 -2.831 6.568 4.705 0.00 0.00 +0.195 HD ATOM 27 N LIG 1 -2.427 4.757 3.752 0.00 0.00 -0.127 NA ENDBRANCH 5 21 BRANCH 8 28 ATOM 28 C LIG 1 0.051 2.579 -1.296 0.00 0.00 +0.022 A ATOM 29 C LIG 1 1.265 3.264 -1.441 0.00 0.00 +0.033 A ATOM 30 C LIG 1 1.803 3.463 -2.709 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 3.304 4.271 -2.902 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 1.107 2.981 -3.806 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -0.078 2.331 -3.716 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -0.582 2.164 -2.470 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 1 35 ATOM 35 C LIG 1 0.242 -0.774 -0.691 0.00 0.00 +0.127 C BRANCH 35 40 ATOM 36 C LIG 1 5.777 -0.766 -0.660 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.409 -0.901 -1.330 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.491 0.285 -0.983 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.556 -0.035 0.179 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.615 -1.216 -0.136 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.260 -2.213 -1.123 0.00 0.00 +0.005 C ATOM 42 C LIG 1 3.775 -2.257 -0.973 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 5