REMARK Name = BDB045322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.708 0.040 -0.109 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.607 0.670 0.381 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.669 1.888 0.564 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.730 -0.156 0.509 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.680 -1.534 -0.042 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -0.392 -2.280 0.411 0.00 0.00 +0.045 C ATOM 7 C LIG 1 0.860 -1.381 0.463 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.705 0.086 -1.649 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.923 -2.388 0.234 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.224 -2.883 1.514 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.369 -3.653 1.734 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.229 -3.934 0.677 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.640 -4.881 0.949 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.954 -3.451 -0.599 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.807 -2.684 -0.820 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 -0.139 -3.564 -0.376 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.209 -4.805 0.281 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.004 -5.993 -0.420 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.091 -7.499 0.406 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.292 -5.968 -1.781 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.367 -4.745 -2.445 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.152 -3.553 -1.749 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 1.859 0.947 0.426 0.00 0.00 +0.112 C BRANCH 23 26 ATOM 24 N LIG 1 4.207 1.373 0.693 0.00 0.00 -0.285 N ATOM 25 H LIG 1 3.831 2.121 1.263 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 3.285 0.536 0.081 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.544 -0.406 -0.655 0.00 0.00 -0.275 OA BRANCH 24 32 ATOM 28 C LIG 1 7.739 2.290 1.284 0.00 0.00 +0.134 A ATOM 29 C LIG 1 8.434 1.312 0.570 0.00 0.00 +0.078 A ATOM 30 C LIG 1 7.713 0.347 -0.145 0.00 0.00 +0.018 A ATOM 31 C LIG 1 6.313 0.350 -0.126 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.614 1.310 0.610 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.339 2.276 1.320 0.00 0.00 +0.069 A BRANCH 29 34 ATOM 34 C LIG 1 9.917 1.290 0.529 0.00 0.00 +0.245 C ATOM 35 O LIG 1 10.589 2.299 0.374 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 10.504 0.061 0.668 0.00 0.00 -0.325 N ATOM 37 H LIG 1 9.993 -0.731 1.033 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 11.510 0.059 0.771 0.00 0.00 +0.145 HD ENDBRANCH 29 34 BRANCH 28 40 ATOM 39 C LIG 1 8.499 4.458 1.364 0.00 0.00 +0.277 C ATOM 40 O LIG 1 8.393 3.213 2.057 0.00 0.00 -0.494 OA ENDBRANCH 28 40 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 4 41 ATOM 41 C LIG 1 -3.052 0.517 0.710 0.00 0.00 +0.101 C BRANCH 41 42 ATOM 42 C LIG 1 -3.060 1.239 2.050 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -4.194 1.026 3.026 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -2.826 0.500 3.348 0.00 0.00 +0.006 C ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C LIG 1 -3.383 1.462 -0.454 0.00 0.00 +0.189 C BRANCH 45 46 ATOM 46 S LIG 1 -5.141 1.545 -0.750 0.00 0.00 -0.024 S ATOM 47 O LIG 1 -5.528 0.267 -1.321 0.00 0.00 -0.174 OA ATOM 48 O LIG 1 -5.785 2.026 0.457 0.00 0.00 -0.174 OA BRANCH 46 49 ATOM 49 C LIG 1 -5.369 2.820 -2.045 0.00 0.00 +0.080 C ATOM 50 C LIG 1 -6.862 2.856 -2.415 0.00 0.00 +0.035 C ATOM 51 C LIG 1 -4.551 2.469 -3.294 0.00 0.00 +0.035 C ATOM 52 C LIG 1 -4.953 4.200 -1.519 0.00 0.00 +0.035 C ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 4 41 TORSDOF 12