REMARK Name = BDB062062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.348 0.385 -0.456 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.224 1.190 -0.248 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.042 0.753 -0.643 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.176 -0.504 -1.254 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.047 -1.306 -1.460 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.214 -0.865 -1.060 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.616 0.868 -0.003 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 3.044 0.560 1.616 0.00 0.00 +0.075 S ATOM 9 O LIG 1 1.883 0.750 2.462 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 4.293 1.235 1.901 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 3.407 -1.191 1.619 0.00 0.00 +0.109 A ATOM 12 C LIG 1 4.716 -1.625 1.375 0.00 0.00 +0.031 A ATOM 13 C LIG 1 5.003 -2.990 1.402 0.00 0.00 +0.040 A ATOM 14 C LIG 1 3.990 -3.900 1.689 0.00 0.00 +0.124 A ATOM 15 F LIG 1 4.268 -5.209 1.711 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.694 -3.472 1.961 0.00 0.00 +0.040 A ATOM 17 C LIG 1 2.397 -2.108 1.936 0.00 0.00 +0.031 A ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 3.713 0.972 -0.988 0.00 0.00 +0.251 C BRANCH 18 20 ATOM 19 O LIG 1 4.080 3.347 -0.502 0.00 0.00 -0.249 OA ATOM 20 C LIG 1 4.511 2.242 -0.791 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 5.830 2.066 -1.021 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 6.212 2.947 -0.812 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -2.168 1.519 -0.545 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.288 2.365 0.605 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -1.945 3.798 0.271 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -1.082 4.537 1.092 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -0.773 5.862 0.782 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.334 6.466 -0.342 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.207 5.747 -1.156 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.513 4.420 -0.850 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 4 31 ATOM 31 N LIG 1 -2.443 -1.039 -1.689 0.00 0.00 -0.189 N BRANCH 31 32 ATOM 32 S LIG 1 -3.480 -1.624 -0.479 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -3.756 -0.596 0.498 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -4.575 -2.273 -1.183 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -2.525 -2.895 0.314 0.00 0.00 +0.109 A ATOM 36 C LIG 1 -1.975 -2.659 1.580 0.00 0.00 +0.031 A ATOM 37 C LIG 1 -1.252 -3.671 2.211 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -1.088 -4.898 1.573 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -0.381 -5.861 2.177 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -1.642 -5.139 0.319 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -2.374 -4.136 -0.316 0.00 0.00 +0.031 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -3.090 -0.337 -2.831 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 -4.303 0.541 -2.616 0.00 0.00 +0.324 C ATOM 44 O LIG 1 -4.292 1.758 -2.758 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.452 -0.120 -2.343 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 -5.361 -1.091 -2.186 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 4 31 TORSDOF 15