REMARK Name = BDB017622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.856 -1.696 -0.818 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.690 -1.353 0.031 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.413 -2.081 -0.453 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.091 -1.924 -1.890 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.294 -2.298 -2.669 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.595 -1.563 -2.267 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.594 -0.483 0.756 0.00 0.00 +0.055 A ATOM 8 C LIG 1 6.233 -0.086 -0.529 0.00 0.00 +0.055 A ATOM 9 CL LIG 1 7.261 0.889 -1.517 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 4.995 -0.481 -1.056 0.00 0.00 +0.044 A ATOM 11 C LIG 1 4.096 -1.271 -0.319 0.00 0.00 +0.031 A ATOM 12 C LIG 1 4.508 -1.680 0.963 0.00 0.00 +0.024 A ATOM 13 C LIG 1 5.741 -1.297 1.500 0.00 0.00 +0.016 A BRANCH 7 17 ATOM 14 C LIG 1 7.022 2.167 2.018 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.005 1.111 1.964 0.00 0.00 -0.314 N ATOM 16 H LIG 1 8.945 1.308 2.287 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.884 -0.113 1.356 0.00 0.00 +0.245 C ATOM 18 O LIG 1 8.811 -0.915 1.343 0.00 0.00 -0.270 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -0.362 -0.566 -2.230 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 -1.712 -0.222 -1.635 0.00 0.00 -0.031 A ATOM 21 C LIG 1 -1.868 0.907 -0.820 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -3.122 1.218 -0.283 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -4.245 0.417 -0.535 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.541 0.795 0.076 0.00 0.00 +0.045 A ATOM 25 N LIG 1 -6.649 -0.020 -0.127 0.00 0.00 -0.343 N ATOM 26 H LIG 1 -6.435 -1.014 -0.110 0.00 0.00 +0.146 HD ATOM 27 C LIG 1 -7.969 0.331 0.378 0.00 0.00 +0.102 C ATOM 28 C LIG 1 -7.845 1.107 1.683 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -6.899 2.301 1.519 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -5.621 1.913 0.824 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -4.434 2.779 1.051 0.00 0.00 +0.254 A ATOM 32 O LIG 1 -4.499 3.813 1.710 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -4.086 -0.696 -1.372 0.00 0.00 +0.012 A ATOM 34 N LIG 1 -3.252 2.366 0.504 0.00 0.00 -0.322 N ATOM 35 H LIG 1 -2.459 2.968 0.674 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -2.834 -1.013 -1.912 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4