REMARK Name = BDB043541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.959 -0.189 -0.643 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.474 -1.522 -1.103 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.282 -2.756 -0.596 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.774 -2.442 -0.455 0.00 0.00 +0.026 C ATOM 5 C LIG 1 3.028 -1.180 0.383 0.00 0.00 +0.051 C ATOM 6 C LIG 1 4.554 -0.914 0.337 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.304 -0.008 -0.290 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.884 1.074 -0.420 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.009 -1.759 -0.806 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.501 -1.760 0.513 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.856 -1.989 0.767 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.728 -2.228 -0.292 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.397 -2.494 0.020 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.257 -2.246 -1.603 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.903 -2.019 -1.859 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.075 -3.992 -1.476 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.446 -5.129 -0.940 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.238 -6.261 -1.730 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.535 -7.642 -1.052 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.648 -6.281 -3.061 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.272 -5.161 -3.606 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.485 -4.024 -2.820 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.266 1.059 -1.120 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.124 1.036 -2.632 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.345 0.985 -3.525 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.521 2.235 -3.458 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.066 1.308 -0.402 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -1.457 3.047 -0.278 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -1.614 3.568 -1.623 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -0.491 3.654 0.625 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -3.458 4.622 0.710 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.102 3.134 0.529 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -3.070 2.457 1.907 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.167 2.471 -0.358 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.590 -1.344 1.868 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C LIG 1 2.161 -0.065 2.532 0.00 0.00 +0.080 A ATOM 37 S LIG 1 3.296 0.968 3.299 0.00 0.00 -0.069 S ATOM 38 C LIG 1 2.061 2.133 3.542 0.00 0.00 +0.077 A ATOM 39 C LIG 1 0.854 1.603 3.131 0.00 0.00 +0.130 A ATOM 40 N LIG 1 0.906 0.341 2.570 0.00 0.00 -0.252 NA BRANCH 38 41 ATOM 41 C LIG 1 2.365 3.441 4.096 0.00 0.00 +0.196 C ATOM 42 O LIG 1 3.454 3.741 4.597 0.00 0.00 -0.289 OA BRANCH 41 43 ATOM 43 C LIG 1 1.244 4.487 4.033 0.00 0.00 +0.235 C BRANCH 43 44 ATOM 44 O LIG 1 0.184 4.217 4.943 0.00 0.00 -0.387 OA ATOM 45 H LIG 1 0.230 4.905 5.636 0.00 0.00 +0.210 HD ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12