REMARK Name = BDB007941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.090 1.209 0.961 0.00 0.00 -0.286 N ATOM 2 C LIG 1 0.146 1.211 0.293 0.00 0.00 +0.230 C ATOM 3 O LIG 1 0.589 2.246 -0.210 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.266 2.848 2.459 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.843 2.491 1.027 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -2.957 2.547 -0.012 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -2.615 2.754 -1.361 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.591 2.772 -2.358 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -4.930 2.590 -2.023 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -5.290 2.393 -0.693 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.312 2.371 0.306 0.00 0.00 +0.005 A ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 12 ATOM 12 C LIG 1 0.920 -0.132 0.234 0.00 0.00 +0.180 C BRANCH 12 13 ATOM 13 N LIG 1 2.047 -0.110 -0.720 0.00 0.00 -0.294 NA ATOM 14 C LIG 1 2.471 -1.458 -1.121 0.00 0.00 +0.085 C ATOM 15 C LIG 1 3.246 -2.210 -0.036 0.00 0.00 +0.027 C ATOM 16 C LIG 1 4.443 -1.409 0.503 0.00 0.00 +0.063 C ATOM 17 C LIG 1 4.010 0.020 0.852 0.00 0.00 +0.027 C ATOM 18 C LIG 1 3.201 0.678 -0.271 0.00 0.00 +0.085 C BRANCH 16 19 ATOM 19 C LIG 1 5.626 -1.430 -0.472 0.00 0.00 +0.166 C ATOM 20 O LIG 1 5.519 -1.870 -1.616 0.00 0.00 -0.292 OA BRANCH 19 21 ATOM 21 C LIG 1 6.966 -0.920 -0.037 0.00 0.00 +0.018 A ATOM 22 C LIG 1 7.919 -0.637 -1.029 0.00 0.00 +0.014 A ATOM 23 C LIG 1 9.187 -0.162 -0.682 0.00 0.00 +0.039 A ATOM 24 C LIG 1 9.503 0.022 0.657 0.00 0.00 +0.123 A ATOM 25 F LIG 1 10.716 0.479 0.995 0.00 0.00 -0.205 F ATOM 26 C LIG 1 8.578 -0.263 1.655 0.00 0.00 +0.039 A ATOM 27 C LIG 1 7.307 -0.738 1.310 0.00 0.00 +0.014 A ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 1 28 ATOM 28 C LIG 1 -1.725 -0.008 1.496 0.00 0.00 +0.182 C BRANCH 28 29 ATOM 29 C LIG 1 -2.846 -0.571 0.624 0.00 0.00 +0.127 A ATOM 30 N LIG 1 -2.603 -0.654 -0.720 0.00 0.00 -0.309 N ATOM 31 H LIG 1 -1.806 -0.190 -1.133 0.00 0.00 +0.170 HD ATOM 32 C LIG 1 -3.543 -1.095 -1.604 0.00 0.00 +0.257 A ATOM 33 O LIG 1 -3.373 -1.069 -2.817 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -4.784 -1.598 -0.994 0.00 0.00 +0.064 A ATOM 35 C LIG 1 -5.840 -2.146 -1.897 0.00 0.00 +0.202 C ATOM 36 O LIG 1 -6.874 -2.830 -1.169 0.00 0.00 -0.375 OA ATOM 37 C LIG 1 -7.312 -2.079 -0.034 0.00 0.00 +0.166 C ATOM 38 C LIG 1 -6.183 -1.969 0.991 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -4.902 -1.511 0.339 0.00 0.00 +0.056 A ATOM 40 N LIG 1 -3.939 -0.997 1.177 0.00 0.00 -0.237 NA ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8