REMARK Name = BDB004529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.509 0.121 0.995 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.259 0.357 -0.327 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.768 0.264 0.074 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.343 -1.016 -0.556 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.394 -0.689 -1.410 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.097 -1.633 -2.128 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.714 -2.964 -1.971 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.656 -3.321 -1.118 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.553 -4.194 -2.838 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.592 0.677 -1.415 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.278 1.170 -1.968 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.959 -2.342 -0.403 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.689 1.333 -0.591 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.647 2.546 -0.467 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.782 0.299 1.647 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.720 1.727 2.284 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.063 1.718 3.774 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.512 1.287 3.996 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.035 0.373 2.888 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.924 -0.514 2.333 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.508 -0.406 1.928 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.202 -0.327 2.897 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.168 1.565 -1.149 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.118 1.473 -2.552 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.292 0.323 -3.111 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.487 2.541 -3.369 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.426 2.397 -5.083 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.913 3.735 -2.797 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.956 3.856 -1.408 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.582 2.783 -0.591 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.652 -0.433 -0.049 0.00 0.00 -0.283 N ATOM 32 H LIG 1 2.514 0.484 -0.459 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.676 -0.889 0.830 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.723 -1.947 1.451 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 CA LIG 1 6.201 -2.217 -1.330 0.00 0.00 +0.147 A ATOM 36 N LIG 1 5.865 -0.980 -1.776 0.00 0.00 -0.247 NA ATOM 37 C LIG 1 4.700 -0.462 -1.323 0.00 0.00 +0.135 A ATOM 38 C LIG 1 3.833 -1.102 -0.436 0.00 0.00 +0.052 A ATOM 39 C LIG 1 4.207 -2.369 0.001 0.00 0.00 +0.027 A ATOM 40 C LIG 1 5.403 -2.938 -0.448 0.00 0.00 +0.037 A BRANCH 35 42 ATOM 41 O LIG 1 8.274 -2.223 -2.608 0.00 0.00 -0.243 OA ATOM 42 C LIG 1 7.495 -2.767 -1.846 0.00 0.00 +0.355 C BRANCH 42 43 ATOM 43 OXT LIG 1 7.765 -4.004 -1.374 0.00 0.00 -0.476 OA ATOM 44 HXT LIG 1 8.623 -4.220 -1.798 0.00 0.00 +0.295 HD ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 5