REMARK Name = BDB056669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.718 0.114 -0.393 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.946 -0.716 -0.450 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.022 -0.369 0.619 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.150 1.157 0.770 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.817 1.889 0.997 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.258 1.593 2.410 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.728 1.447 0.012 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.206 2.213 -0.232 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.585 -0.790 -1.840 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.077 -2.027 -2.300 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.693 -2.137 -3.550 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.830 -1.010 -4.354 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.589 -1.142 -5.892 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.356 0.223 -3.918 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.741 0.330 -2.667 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.931 -1.109 1.957 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.058 -1.103 2.802 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.043 -1.771 4.027 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.436 -1.737 5.037 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.910 -2.466 4.436 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.788 -2.491 3.612 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.799 -1.822 2.384 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.529 -0.466 -0.983 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.893 1.190 -2.973 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.714 -0.244 -2.501 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.803 -0.116 -0.154 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 2.783 -1.233 -0.174 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 2.597 -2.259 0.858 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.266 -1.047 -0.934 0.00 0.00 +0.037 S ATOM 30 O LIG 1 4.061 -0.169 -2.067 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 4.798 -2.379 -1.144 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.369 -0.180 0.267 0.00 0.00 +0.095 C ATOM 33 C LIG 1 6.694 0.111 -0.464 0.00 0.00 +0.036 C ATOM 34 C LIG 1 4.755 1.145 0.727 0.00 0.00 +0.036 C ATOM 35 C LIG 1 5.666 -1.068 1.481 0.00 0.00 +0.036 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.019 3.429 0.936 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.246 4.003 -0.439 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.701 3.435 -1.415 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.942 5.315 -0.492 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.109 5.565 -1.425 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11