REMARK Name = BDB045681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 0.548 1.562 0.00 0.00 +0.148 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.532 -0.551 1.418 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -1.356 -0.933 2.447 0.00 0.00 -0.331 N ATOM 4 H LIG 1 -1.416 -0.480 3.353 0.00 0.00 +0.168 HD ATOM 5 C LIG 1 -2.109 -1.976 2.002 0.00 0.00 +0.134 A ATOM 6 CL LIG 1 -3.179 -2.673 3.118 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 -1.752 -2.191 0.692 0.00 0.00 +0.108 A ATOM 8 N LIG 1 -0.751 -1.294 0.345 0.00 0.00 -0.229 NA BRANCH 7 9 ATOM 9 C LIG 1 -2.259 -3.173 -0.261 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.504 -3.809 -0.115 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.968 -4.745 -1.059 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -3.157 -5.014 -2.178 0.00 0.00 +0.053 A ATOM 13 N LIG 1 -3.583 -5.928 -3.149 0.00 0.00 -0.322 N ATOM 14 H LIG 1 -3.013 -6.120 -3.961 0.00 0.00 +0.169 HD ATOM 15 C LIG 1 -4.766 -6.607 -3.083 0.00 0.00 +0.253 A ATOM 16 C LIG 1 -5.620 -6.340 -1.910 0.00 0.00 +0.116 A ATOM 17 O LIG 1 -5.111 -7.401 -3.951 0.00 0.00 -0.268 OA ATOM 18 C LIG 1 -1.928 -4.381 -2.349 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -5.254 -5.471 -0.960 0.00 0.00 +0.131 A ATOM 20 C LIG 1 -1.485 -3.468 -1.393 0.00 0.00 +0.012 A BRANCH 19 21 ATOM 21 O LIG 1 -6.101 -5.267 0.111 0.00 0.00 -0.506 OA ATOM 22 H LIG 1 -5.737 -4.604 0.714 0.00 0.00 +0.292 HD ENDBRANCH 19 21 ENDBRANCH 7 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 1.489 0.279 0.536 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.221 -0.400 -0.168 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.738 0.825 0.570 0.00 0.00 +0.237 C ATOM 26 O LIG 1 3.118 1.629 1.409 0.00 0.00 -0.271 OA BRANCH 25 27 ATOM 27 C LIG 1 3.612 0.341 -0.525 0.00 0.00 +0.068 C ATOM 28 C LIG 1 4.866 0.806 -0.623 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 5.762 0.365 -1.694 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.481 -0.848 -1.725 0.00 0.00 +0.076 A ATOM 31 C LIG 1 7.210 -1.182 -2.888 0.00 0.00 +0.030 A ATOM 32 C LIG 1 7.245 -0.321 -3.987 0.00 0.00 +0.022 A ATOM 33 C LIG 1 6.552 0.881 -3.941 0.00 0.00 +0.042 A ATOM 34 CL LIG 1 6.584 1.939 -5.296 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 5.817 1.223 -2.809 0.00 0.00 +0.030 A BRANCH 30 36 ATOM 36 N LIG 1 6.527 -1.771 -0.642 0.00 0.00 -0.200 N ATOM 37 N LIG 1 7.025 -3.023 -0.805 0.00 0.00 -0.039 NA ATOM 38 N LIG 1 6.897 -3.631 0.363 0.00 0.00 -0.023 NA ATOM 39 N LIG 1 6.357 -2.791 1.295 0.00 0.00 -0.116 NA ATOM 40 C LIG 1 6.162 -1.649 0.676 0.00 0.00 +0.250 A ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -0.137 1.935 1.381 0.00 0.00 +0.126 C BRANCH 41 47 ATOM 42 C LIG 1 -4.216 6.947 2.129 0.00 0.00 +0.105 C ATOM 43 N LIG 1 -3.502 5.687 1.969 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -3.696 4.792 3.129 0.00 0.00 +0.103 C ATOM 45 C LIG 1 -2.438 4.037 3.615 0.00 0.00 +0.123 C ATOM 46 N LIG 1 -1.592 3.581 2.514 0.00 0.00 -0.299 N ATOM 47 C LIG 1 -0.984 2.337 2.578 0.00 0.00 +0.218 C ATOM 48 O LIG 1 -1.133 1.580 3.541 0.00 0.00 -0.276 OA ATOM 49 C LIG 1 -1.362 4.551 1.437 0.00 0.00 +0.123 C ATOM 50 C LIG 1 -2.083 5.894 1.657 0.00 0.00 +0.103 C ENDBRANCH 41 47 ENDBRANCH 1 41 TORSDOF 9