REMARK Name = BDB029840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.085 -2.859 2.138 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.541 -2.971 2.998 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.126 -1.594 1.582 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.571 -2.655 2.280 0.00 0.00 -0.228 N ATOM 5 H LIG 1 3.115 -3.514 2.387 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.452 -0.696 1.081 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.578 -0.395 0.584 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.189 -0.482 0.758 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.608 -1.571 1.433 0.00 0.00 +0.075 A ATOM 10 C LIG 1 5.433 -2.578 1.932 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.902 -3.632 2.575 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.814 -2.503 1.766 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 7.833 -3.746 2.386 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.385 -1.421 1.098 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.430 3.805 -1.927 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.579 2.564 -1.211 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.572 1.797 -0.696 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.204 0.721 -0.108 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.569 0.832 -0.263 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.762 1.948 -0.928 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.569 -3.880 0.891 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.734 -4.598 0.416 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.585 -4.586 1.404 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.058 -2.708 -0.369 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.063 -1.755 0.071 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -2.462 -2.402 -0.036 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.232 -1.945 -1.273 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -3.443 -0.424 -1.295 0.00 0.00 +0.076 C ATOM 29 C LIG 1 -2.270 0.346 -0.665 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -0.971 -0.447 -0.740 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -4.689 -0.070 -0.636 0.00 0.00 -0.278 N ATOM 32 H LIG 1 -4.971 -0.545 0.210 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -5.342 1.101 -0.879 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -5.044 1.904 -1.748 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.353 1.220 0.011 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.221 2.382 -0.008 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -8.222 2.139 1.132 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -6.440 3.666 0.292 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.997 2.478 -1.327 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9