REMARK Name = BDB063328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.073 -1.735 1.371 0.00 0.00 +0.227 C ATOM 2 N LIG 1 0.235 -2.087 1.096 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.974 -2.118 -0.178 0.00 0.00 +0.165 C ATOM 4 C LIG 1 1.995 -3.241 0.037 0.00 0.00 +0.070 C ATOM 5 C LIG 1 2.353 -3.098 1.508 0.00 0.00 +0.186 C ATOM 6 F LIG 1 3.256 -2.090 1.639 0.00 0.00 -0.244 F ATOM 7 C LIG 1 1.042 -2.685 2.163 0.00 0.00 +0.145 C ATOM 8 O LIG 1 -1.441 -1.718 2.551 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.101 -1.449 0.223 0.00 0.00 +0.072 C ATOM 10 C LIG 1 -2.316 -2.806 -0.532 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -3.744 -2.983 -1.049 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -4.740 -3.041 0.099 0.00 0.00 +0.249 C ATOM 13 F LIG 1 -5.954 -2.650 -0.363 0.00 0.00 -0.206 F ATOM 14 F LIG 1 -4.882 -4.329 0.506 0.00 0.00 -0.206 F ATOM 15 C LIG 1 -4.342 -2.193 1.295 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -3.474 -1.009 0.866 0.00 0.00 +0.026 C BRANCH 9 20 ATOM 17 C LIG 1 -0.886 2.018 -2.120 0.00 0.00 +0.088 A ATOM 18 C LIG 1 -0.976 2.104 -0.733 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -1.353 0.977 0.000 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.651 -0.249 -0.634 0.00 0.00 -0.032 A ATOM 21 C LIG 1 -1.581 -0.293 -2.037 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -1.196 0.829 -2.777 0.00 0.00 +0.027 A BRANCH 17 24 ATOM 23 C LIG 1 1.325 3.563 -2.821 0.00 0.00 +0.200 C ATOM 24 S LIG 1 -0.428 3.456 -3.055 0.00 0.00 -0.006 S ATOM 25 O LIG 1 -0.672 3.169 -4.457 0.00 0.00 -0.170 OA ATOM 26 O LIG 1 -1.045 4.602 -2.415 0.00 0.00 -0.170 OA ENDBRANCH 17 24 ENDBRANCH 9 20 ENDBRANCH 1 9 BRANCH 3 27 ATOM 27 C LIG 1 1.721 -0.809 -0.539 0.00 0.00 +0.239 C ATOM 28 N LIG 1 1.772 0.109 0.480 0.00 0.00 -0.269 N ATOM 29 H LIG 1 1.187 -0.049 1.291 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 2.249 -0.682 -1.643 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 2.474 1.312 0.541 0.00 0.00 +0.126 A ATOM 32 N LIG 1 2.127 2.065 1.605 0.00 0.00 -0.229 NA ATOM 33 C LIG 1 2.788 3.240 1.723 0.00 0.00 +0.110 A ATOM 34 C LIG 1 3.760 3.663 0.831 0.00 0.00 +0.084 A ATOM 35 N LIG 1 4.178 4.877 1.304 0.00 0.00 -0.275 N ATOM 36 H LIG 1 4.889 5.486 0.913 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 3.544 5.278 2.424 0.00 0.00 -0.180 NA ATOM 38 C LIG 1 4.128 2.889 -0.263 0.00 0.00 +0.032 A ATOM 39 C LIG 1 2.699 4.271 2.677 0.00 0.00 +0.162 A ATOM 40 C LIG 1 3.445 1.676 -0.391 0.00 0.00 +0.046 A ENDBRANCH 28 31 ENDBRANCH 3 27 TORSDOF 5