REMARK Name = BDB056661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.168 -0.818 -0.773 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.178 0.210 -0.349 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.552 -0.365 0.118 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.001 -1.474 -0.826 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.987 -2.620 -0.878 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.464 -3.562 -2.017 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.599 -2.080 -1.257 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.138 -2.797 -1.940 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.700 1.201 0.717 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.302 0.773 1.994 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.036 1.692 2.991 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.011 3.055 2.722 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.428 4.185 3.941 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.412 3.507 1.469 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.765 2.586 0.478 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.642 0.703 0.232 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.152 1.033 1.499 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.127 2.022 1.634 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.731 2.419 3.195 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.611 2.693 0.515 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.116 2.376 -0.748 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.137 1.389 -0.890 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.193 -0.402 -1.312 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 24 C LIG 1 0.114 -0.154 -3.687 0.00 0.00 +0.012 C ATOM 25 C LIG 1 1.173 0.388 -2.702 0.00 0.00 -0.018 C ATOM 26 C LIG 1 0.951 1.902 -2.545 0.00 0.00 +0.012 C ATOM 27 C LIG 1 2.544 0.199 -3.409 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 2.179 0.198 -0.281 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.018 -1.065 0.683 0.00 0.00 -0.024 S ATOM 30 O LIG 1 2.045 -1.710 1.552 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 3.796 -1.868 -0.242 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 4.215 -0.180 1.754 0.00 0.00 +0.080 C ATOM 33 C LIG 1 4.971 -1.232 2.585 0.00 0.00 +0.035 C ATOM 34 C LIG 1 3.488 0.777 2.704 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.225 0.602 0.902 0.00 0.00 +0.035 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.962 -3.467 0.419 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -0.899 -3.114 1.419 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -1.082 -2.454 2.428 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 0.308 -3.576 1.067 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 0.980 -3.052 1.576 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10