REMARK Name = BDB046057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.639 -1.596 -0.303 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.829 -0.386 -0.253 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -0.865 0.548 -0.567 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.994 1.478 -0.178 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.527 0.150 -0.721 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 C LIG 1 1.311 0.539 0.542 0.00 0.00 +0.233 C ATOM 7 N LIG 1 2.592 0.032 0.680 0.00 0.00 -0.297 N ATOM 8 C LIG 1 3.251 -0.839 -0.304 0.00 0.00 +0.126 C ATOM 9 C LIG 1 4.567 -1.448 0.213 0.00 0.00 +0.125 C ATOM 10 N LIG 1 5.517 -0.440 0.746 0.00 0.00 -0.312 N ATOM 11 C LIG 1 4.870 0.757 1.350 0.00 0.00 +0.125 C ATOM 12 C LIG 1 3.428 0.470 1.803 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.822 1.323 1.361 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 6.461 -0.043 -0.219 0.00 0.00 +0.133 A ATOM 15 C LIG 1 7.802 0.119 0.130 0.00 0.00 +0.095 A ATOM 16 C LIG 1 8.701 0.550 -0.861 0.00 0.00 +0.017 A ATOM 17 C LIG 1 8.252 0.796 -2.151 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.913 0.598 -2.411 0.00 0.00 +0.113 A ATOM 19 N LIG 1 6.023 0.188 -1.482 0.00 0.00 -0.240 NA BRANCH 15 20 ATOM 20 C LIG 1 8.286 -0.180 1.517 0.00 0.00 +0.421 C ATOM 21 F LIG 1 9.647 -0.082 1.628 0.00 0.00 -0.166 F ATOM 22 F LIG 1 7.993 -1.438 1.951 0.00 0.00 -0.166 F ATOM 23 F LIG 1 7.800 0.679 2.457 0.00 0.00 -0.166 F ENDBRANCH 15 20 ENDBRANCH 10 14 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 24 ATOM 24 C LIG 1 -3.162 0.235 0.101 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 C LIG 1 -4.160 -0.827 0.555 0.00 0.00 +0.136 C BRANCH 25 26 ATOM 26 N LIG 1 -5.505 -0.265 0.761 0.00 0.00 -0.297 N ATOM 27 C LIG 1 -5.729 0.335 1.999 0.00 0.00 +0.330 A ATOM 28 O LIG 1 -4.872 0.458 2.873 0.00 0.00 -0.246 OA ATOM 29 N LIG 1 -6.982 0.821 2.211 0.00 0.00 -0.275 N ATOM 30 H LIG 1 -7.137 1.292 3.088 0.00 0.00 +0.173 HD ATOM 31 C LIG 1 -7.977 0.879 1.291 0.00 0.00 +0.258 A ATOM 32 O LIG 1 -9.027 1.473 1.515 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 -7.719 0.204 -0.006 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -8.914 0.196 -0.917 0.00 0.00 +0.111 C ATOM 35 S LIG 1 -8.795 -0.996 -2.276 0.00 0.00 -0.155 S ATOM 36 C LIG 1 -7.083 -0.655 -2.732 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -6.147 -0.964 -1.566 0.00 0.00 +0.064 C ATOM 38 C LIG 1 -6.494 -0.316 -0.233 0.00 0.00 +0.033 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 7