REMARK Name = BDB063683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.283 2.913 0.879 0.00 0.00 -0.295 N ATOM 2 H LIG 1 0.303 2.061 0.325 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.490 3.344 1.386 0.00 0.00 +0.280 C ATOM 4 O LIG 1 1.576 4.330 2.113 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -4.285 0.974 0.695 0.00 0.00 +0.006 C ATOM 6 C LIG 1 -3.797 1.262 -0.707 0.00 0.00 +0.107 C ATOM 7 S LIG 1 -2.048 1.768 -0.757 0.00 0.00 -0.131 S ATOM 8 C LIG 1 -2.273 3.078 0.484 0.00 0.00 +0.169 C ATOM 9 N LIG 1 -2.778 2.499 1.707 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -1.723 2.805 2.499 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -1.458 2.508 3.639 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 -1.010 3.510 1.293 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 -3.738 1.538 1.796 0.00 0.00 +0.125 C BRANCH 13 14 ATOM 14 C LIG 1 -4.162 1.144 3.165 0.00 0.00 +0.351 C ATOM 15 O LIG 1 -4.681 1.879 3.985 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 OXT LIG 1 -3.904 -0.150 3.417 0.00 0.00 -0.476 OA ATOM 17 HXT LIG 1 -4.138 -0.250 4.364 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 5 18 ATOM 18 C LIG 1 -5.429 -0.012 0.745 0.00 0.00 +0.266 C BRANCH 18 19 ATOM 19 O LIG 1 -4.915 -1.302 0.404 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 -5.216 -3.609 0.123 0.00 0.00 +0.136 C ATOM 21 C LIG 1 -5.852 -2.288 0.427 0.00 0.00 +0.304 C ATOM 22 O LIG 1 -7.041 -2.127 0.662 0.00 0.00 -0.251 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 12 BRANCH 3 23 ATOM 23 C LIG 1 2.621 2.542 0.971 0.00 0.00 +0.190 A ATOM 24 O LIG 1 2.416 1.470 0.138 0.00 0.00 -0.452 OA ATOM 25 C LIG 1 3.633 0.892 -0.089 0.00 0.00 +0.143 A ATOM 26 C LIG 1 4.615 1.586 0.587 0.00 0.00 +0.049 A ATOM 27 C LIG 1 3.966 2.643 1.267 0.00 0.00 +0.055 A BRANCH 25 28 ATOM 28 C LIG 1 3.630 -0.300 -0.979 0.00 0.00 +0.303 C BRANCH 28 29 ATOM 29 O LIG 1 4.945 -0.853 -0.959 0.00 0.00 -0.483 OA BRANCH 29 30 ATOM 30 C LIG 1 5.181 -1.977 -1.704 0.00 0.00 +0.139 A ATOM 31 C LIG 1 6.485 -2.505 -1.652 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 7.717 -1.759 -0.690 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 6.828 -3.649 -2.377 0.00 0.00 +0.039 A ATOM 34 C LIG 1 5.863 -4.274 -3.160 0.00 0.00 +0.019 A ATOM 35 BR LIG 1 6.314 -5.823 -4.146 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 4.567 -3.767 -3.225 0.00 0.00 +0.019 A ATOM 37 C LIG 1 4.226 -2.621 -2.499 0.00 0.00 +0.048 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 3 23 TORSDOF 10