REMARK Name = BDB056665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.195 0.107 0.741 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.981 -0.122 -0.491 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.365 0.615 -0.548 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.215 2.039 0.033 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.476 2.134 1.384 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.233 1.496 2.565 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.145 1.376 1.305 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.879 1.818 1.829 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.179 0.157 -1.770 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.164 -0.814 -2.789 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.550 -0.604 -3.972 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.255 0.581 -4.153 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.147 0.837 -5.600 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.249 1.558 -3.163 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.535 1.349 -1.979 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.570 -0.218 -0.074 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.715 -1.553 -0.503 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.814 -2.328 -0.120 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.928 -3.962 -0.649 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.818 -1.788 0.671 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.728 -0.456 1.062 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.627 0.320 0.679 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.912 -0.827 1.108 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.654 -2.603 2.073 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.501 -2.317 1.121 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.201 -0.604 0.275 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.377 -1.228 0.941 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.095 -0.315 1.849 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.341 -2.241 -0.024 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.453 -3.131 -0.742 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 5.407 -2.759 0.805 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.160 -1.160 -1.241 0.00 0.00 +0.148 C ATOM 33 C LIG 1 5.656 -1.887 -2.463 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.447 -0.995 -2.555 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.143 3.615 1.722 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.325 4.539 1.915 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.496 4.252 1.735 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.943 5.776 2.310 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.979 5.877 2.432 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11