REMARK Name = BDB023448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 -1.210 0.197 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.776 -0.268 -0.594 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.387 -0.277 -0.598 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.518 0.677 -1.227 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.828 0.379 -0.818 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.853 -0.952 -0.142 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.130 1.624 -1.886 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.379 -1.162 0.139 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.268 -2.082 0.935 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.420 -2.955 1.680 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.665 -2.111 0.964 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.281 -2.096 -1.106 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.451 -3.413 -0.635 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.788 -4.466 -1.492 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.931 -4.231 -2.853 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.344 -5.522 -3.910 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.716 -2.957 -3.363 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.378 -1.907 -2.501 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.985 -1.300 0.280 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.456 -2.605 -0.379 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.295 -1.376 1.683 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 3.905 -0.590 2.102 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.740 -0.069 -0.349 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 8.555 2.649 1.734 0.00 0.00 +0.105 C ATOM 25 N LIG 1 8.434 1.750 0.591 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 7.331 2.175 -0.294 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.780 1.022 -1.162 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.219 -0.107 -0.385 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.826 -0.178 0.961 0.00 0.00 +0.100 C ATOM 30 C LIG 1 8.282 0.341 1.005 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.503 -0.878 1.127 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.907 -1.093 1.212 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -4.543 -0.093 2.180 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -5.703 -0.710 2.755 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -5.639 -2.109 2.476 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -4.257 -2.385 1.929 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.581 1.550 -0.361 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -4.007 1.747 -0.850 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.808 2.813 -0.356 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -6.126 2.995 -0.800 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -6.654 2.135 -1.757 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -8.270 2.356 -2.304 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -5.882 1.109 -2.283 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -4.569 0.928 -1.839 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -4.121 3.966 0.832 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -3.066 4.677 0.138 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -3.844 3.198 2.030 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -5.366 5.152 1.249 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10