REMARK Name = BDB063689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.824 0.330 -1.307 0.00 0.00 -0.021 C ATOM 2 C LIG 1 -2.604 1.718 -0.736 0.00 0.00 +0.104 C ATOM 3 S LIG 1 -1.052 1.867 0.194 0.00 0.00 -0.131 S ATOM 4 C LIG 1 -1.442 0.449 1.265 0.00 0.00 +0.169 C ATOM 5 N LIG 1 -1.600 -0.730 0.435 0.00 0.00 -0.249 N ATOM 6 C LIG 1 -0.482 -1.373 0.855 0.00 0.00 +0.244 C ATOM 7 O LIG 1 0.133 -2.327 0.440 0.00 0.00 -0.273 OA ATOM 8 CA LIG 1 -0.248 -0.288 1.945 0.00 0.00 +0.191 C ATOM 9 CA LIG 1 -2.257 -0.776 -0.763 0.00 0.00 +0.123 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 1.081 0.359 1.911 0.00 0.00 -0.295 N ATOM 11 H LIG 1 1.750 0.139 1.176 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 1.432 1.376 2.772 0.00 0.00 +0.280 C ATOM 13 O LIG 1 0.673 1.774 3.651 0.00 0.00 -0.267 OA BRANCH 12 14 ATOM 14 C LIG 1 2.760 1.895 2.536 0.00 0.00 +0.190 A ATOM 15 O LIG 1 3.503 1.353 1.521 0.00 0.00 -0.452 OA ATOM 16 C LIG 1 4.723 1.961 1.531 0.00 0.00 +0.143 A ATOM 17 C LIG 1 4.760 2.917 2.523 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.496 2.880 3.165 0.00 0.00 +0.055 A BRANCH 16 19 ATOM 19 C LIG 1 5.700 1.482 0.518 0.00 0.00 +0.303 C BRANCH 19 20 ATOM 20 O LIG 1 6.124 0.169 0.925 0.00 0.00 -0.483 OA BRANCH 20 21 ATOM 21 C LIG 1 5.665 -0.802 0.070 0.00 0.00 +0.139 A ATOM 22 C LIG 1 6.276 -1.073 -1.160 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 7.654 -0.182 -1.700 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 5.771 -2.082 -1.984 0.00 0.00 +0.039 A ATOM 25 C LIG 1 4.665 -2.822 -1.565 0.00 0.00 +0.019 A ATOM 26 BR LIG 1 3.971 -4.181 -2.685 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 4.067 -2.573 -0.329 0.00 0.00 +0.019 A ATOM 28 C LIG 1 4.578 -1.570 0.496 0.00 0.00 +0.048 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 14 ENDBRANCH 8 10 BRANCH 9 29 ATOM 29 C LIG 1 -2.310 -2.117 -1.416 0.00 0.00 +0.351 C ATOM 30 O LIG 1 -2.607 -3.167 -0.877 0.00 0.00 -0.244 OA BRANCH 29 31 ATOM 31 OXT LIG 1 -1.899 -2.074 -2.698 0.00 0.00 -0.476 OA ATOM 32 HXT LIG 1 -1.896 -3.022 -2.950 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 9 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.663 0.307 -2.573 0.00 0.00 +0.111 C BRANCH 33 34 ATOM 34 S LIG 1 -5.306 1.061 -2.322 0.00 0.00 -0.080 S BRANCH 34 37 ATOM 35 C LIG 1 -8.217 1.129 -0.841 0.00 0.00 +0.177 C ATOM 36 N LIG 1 -7.345 -0.011 -0.853 0.00 0.00 -0.223 N ATOM 37 C LIG 1 -6.115 -0.169 -1.423 0.00 0.00 +0.209 A ATOM 38 N LIG 1 -5.689 -1.382 -1.169 0.00 0.00 -0.102 NA ATOM 39 N LIG 1 -6.674 -1.976 -0.415 0.00 0.00 -0.022 NA ATOM 40 N LIG 1 -7.684 -1.142 -0.209 0.00 0.00 -0.043 NA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10