REMARK Name = BDB041569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.639 -0.739 -2.688 0.00 0.00 +0.099 A ATOM 2 N LIG 1 -2.368 -0.422 -2.387 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -2.079 0.059 -1.169 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -3.081 0.227 -0.210 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.426 -0.091 -0.490 0.00 0.00 -0.031 A ATOM 6 C LIG 1 -4.676 -0.593 -1.776 0.00 0.00 +0.039 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.738 0.388 -0.878 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.321 0.274 -1.780 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.370 -0.091 -2.940 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.528 0.710 -1.064 0.00 0.00 +0.043 A ATOM 11 C LIG 1 1.169 1.068 0.230 0.00 0.00 -0.000 A ATOM 12 C LIG 1 2.129 1.510 1.125 0.00 0.00 +0.057 A ATOM 13 C LIG 1 3.458 1.586 0.685 0.00 0.00 +0.024 A ATOM 14 C LIG 1 3.820 1.218 -0.635 0.00 0.00 -0.031 A ATOM 15 C LIG 1 2.831 0.774 -1.524 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.300 0.886 0.411 0.00 0.00 +0.152 C BRANCH 12 17 ATOM 17 C LIG 1 1.774 1.872 2.463 0.00 0.00 +0.100 C ATOM 18 N LIG 1 1.427 2.151 3.534 0.00 0.00 -0.191 NA ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 5.268 1.308 -1.077 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.158 0.478 -0.254 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.567 0.801 -0.494 0.00 0.00 +0.088 C ATOM 22 C LIG 1 8.460 0.149 0.583 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.563 1.023 1.836 0.00 0.00 +0.009 C ATOM 24 C LIG 1 7.973 -1.262 0.965 0.00 0.00 +0.006 C ATOM 25 C LIG 1 7.112 -1.859 -0.138 0.00 0.00 +0.016 C ATOM 26 C LIG 1 5.901 -0.963 -0.443 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -5.606 0.083 0.603 0.00 0.00 +0.049 C ATOM 28 C LIG 1 -5.561 1.380 1.460 0.00 0.00 +0.174 C ATOM 29 O LIG 1 -6.955 1.652 1.200 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -6.940 0.713 0.093 0.00 0.00 +0.174 C BRANCH 27 31 ATOM 31 C LIG 1 -5.701 -1.224 1.420 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -6.901 -1.398 2.285 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -6.940 -1.304 3.653 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -5.854 -1.043 4.559 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -8.225 -1.567 4.015 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -8.936 -1.835 2.947 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -8.102 -1.743 1.861 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 5 27 BRANCH 1 38 ATOM 38 S LIG 1 -4.003 -1.389 -4.308 0.00 0.00 -0.106 S BRANCH 38 40 ATOM 39 C LIG 1 -2.111 0.184 -5.596 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -2.380 -1.239 -5.135 0.00 0.00 +0.072 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9