REMARK Name = BDB016920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.586 0.623 0.428 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.776 -0.479 0.108 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.530 0.032 -0.089 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.839 -0.394 -0.451 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -1.490 0.942 -0.566 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -0.628 2.019 -0.229 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -0.828 3.221 -0.192 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.637 1.381 0.047 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.898 1.757 0.355 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.821 1.141 -1.011 0.00 0.00 +0.131 A ATOM 11 N LIG 1 -3.314 2.390 -0.933 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 -4.578 2.529 -1.360 0.00 0.00 +0.180 A ATOM 13 C LIG 1 -5.416 1.550 -1.864 0.00 0.00 +0.134 A ATOM 14 N LIG 1 -6.626 2.107 -2.184 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -6.571 3.406 -1.898 0.00 0.00 -0.063 NA ATOM 16 C LIG 1 -4.914 0.248 -1.957 0.00 0.00 -0.016 A ATOM 17 C LIG 1 -5.699 -0.912 -2.486 0.00 0.00 +0.046 C ATOM 18 N LIG 1 -5.340 3.659 -1.405 0.00 0.00 -0.230 N ATOM 19 C LIG 1 -4.972 4.988 -1.005 0.00 0.00 +0.176 C ATOM 20 C LIG 1 -3.581 0.073 -1.518 0.00 0.00 +0.049 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.482 -1.280 0.605 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.863 -2.595 0.282 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.457 -3.422 1.240 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.675 -2.945 2.530 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -3.401 -3.966 3.707 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.306 -1.647 2.870 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.713 -0.819 1.914 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.715 0.548 1.212 0.00 0.00 +0.214 A ATOM 29 N LIG 1 6.269 1.244 0.145 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 4.928 1.254 -0.052 0.00 0.00 +0.126 A ATOM 31 C LIG 1 4.011 0.568 0.739 0.00 0.00 +0.036 A ATOM 32 C LIG 1 4.511 -0.128 1.841 0.00 0.00 +0.018 A ATOM 33 C LIG 1 5.884 -0.143 2.080 0.00 0.00 +0.068 A BRANCH 28 35 ATOM 34 C LIG 1 8.849 1.275 0.591 0.00 0.00 +0.279 C ATOM 35 O LIG 1 8.066 0.491 1.487 0.00 0.00 -0.480 OA ENDBRANCH 28 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 2.237 -1.853 -0.068 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.777 -2.475 -1.388 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.881 -2.739 1.124 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5