REMARK Name = BDB063690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.772 -1.715 -0.372 0.00 0.00 -0.021 C ATOM 2 C LIG 1 -2.295 -1.656 -0.645 0.00 0.00 +0.104 C ATOM 3 S LIG 1 -1.548 -0.123 -0.098 0.00 0.00 -0.131 S ATOM 4 C LIG 1 -2.339 0.039 1.539 0.00 0.00 +0.169 C ATOM 5 N LIG 1 -3.399 -0.937 1.848 0.00 0.00 -0.249 N ATOM 6 C LIG 1 -2.585 -1.710 2.628 0.00 0.00 +0.244 C ATOM 7 O LIG 1 -2.638 -2.870 2.969 0.00 0.00 -0.273 OA ATOM 8 CA LIG 1 -1.550 -0.567 2.744 0.00 0.00 +0.191 C ATOM 9 CA LIG 1 -4.222 -1.458 0.878 0.00 0.00 +0.123 C ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -0.132 -0.968 2.545 0.00 0.00 -0.295 N ATOM 11 H LIG 1 0.103 -1.947 2.447 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 0.874 -0.020 2.510 0.00 0.00 +0.280 C ATOM 13 O LIG 1 0.609 1.172 2.657 0.00 0.00 -0.267 OA BRANCH 12 14 ATOM 14 C LIG 1 2.211 -0.535 2.289 0.00 0.00 +0.190 A ATOM 15 O LIG 1 3.236 0.372 2.220 0.00 0.00 -0.452 OA ATOM 16 C LIG 1 4.387 -0.312 1.977 0.00 0.00 +0.143 A ATOM 17 C LIG 1 4.124 -1.663 1.911 0.00 0.00 +0.049 A ATOM 18 C LIG 1 2.728 -1.808 2.112 0.00 0.00 +0.055 A BRANCH 16 19 ATOM 19 C LIG 1 5.621 0.501 1.830 0.00 0.00 +0.303 C BRANCH 19 20 ATOM 20 O LIG 1 6.198 0.232 0.551 0.00 0.00 -0.483 OA BRANCH 20 21 ATOM 21 C LIG 1 5.752 0.913 -0.551 0.00 0.00 +0.139 A ATOM 22 C LIG 1 6.425 0.660 -1.760 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 7.750 -0.451 -1.833 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 6.042 1.294 -2.945 0.00 0.00 +0.039 A ATOM 25 C LIG 1 4.977 2.187 -2.929 0.00 0.00 +0.019 A ATOM 26 BR LIG 1 4.445 3.045 -4.527 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 4.296 2.450 -1.745 0.00 0.00 +0.019 A ATOM 28 C LIG 1 4.682 1.815 -0.559 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 -5.621 -1.687 1.354 0.00 0.00 +0.351 C ATOM 30 O LIG 1 -6.162 -1.089 2.269 0.00 0.00 -0.244 OA BRANCH 29 31 ATOM 31 OXT LIG 1 -6.244 -2.708 0.741 0.00 0.00 -0.476 OA ATOM 32 HXT LIG 1 -7.112 -2.741 1.196 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 9 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.614 -2.162 -1.546 0.00 0.00 +0.110 C BRANCH 33 34 ATOM 34 S LIG 1 -5.855 -0.938 -2.063 0.00 0.00 -0.093 S BRANCH 34 38 ATOM 35 C LIG 1 -2.436 3.237 -3.300 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -3.418 2.294 -2.710 0.00 0.00 +0.100 A ATOM 37 S LIG 1 -3.860 0.849 -3.531 0.00 0.00 -0.044 S ATOM 38 C LIG 1 -4.881 0.502 -2.202 0.00 0.00 +0.159 A ATOM 39 N LIG 1 -4.875 1.417 -1.258 0.00 0.00 -0.135 NA ATOM 40 N LIG 1 -4.022 2.462 -1.552 0.00 0.00 -0.146 NA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10