REMARK Name = BDB037527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.280 2.731 -0.087 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.754 1.818 -0.347 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.553 0.515 -0.761 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.834 -0.070 -0.920 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.784 0.827 -0.623 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.794 -0.091 -0.934 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.823 1.025 -1.190 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.129 1.947 -0.243 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.612 2.334 -0.378 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.570 3.079 -0.133 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.121 -1.445 -1.373 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.198 -2.111 -0.806 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.985 -1.691 0.317 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.625 -2.910 0.923 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.174 -4.102 0.119 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.652 -2.086 1.723 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.461 -3.521 -1.127 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.395 -2.002 -2.199 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.309 -3.646 -2.330 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.987 -3.766 -3.266 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.958 -1.027 0.256 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.951 -0.580 1.591 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.076 -1.483 2.649 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.208 -2.839 2.384 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.323 -3.704 3.400 0.00 0.00 -0.205 F ATOM 26 C LIG 1 1.221 -3.311 1.079 0.00 0.00 +0.038 A ATOM 27 C LIG 1 1.097 -2.410 0.020 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.946 3.098 0.144 0.00 0.00 +0.114 C ATOM 29 C LIG 1 -3.130 4.069 -1.029 0.00 0.00 +0.055 C ATOM 30 C LIG 1 -4.266 3.640 -1.944 0.00 0.00 +0.162 C ATOM 31 O LIG 1 -5.470 3.520 -1.190 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -5.393 2.457 -0.244 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -4.303 2.734 0.783 0.00 0.00 +0.055 C ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.217 0.572 -1.285 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.528 0.229 -2.183 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.973 0.266 -0.175 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.616 0.453 0.980 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.292 -0.367 -0.438 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.769 -1.313 0.479 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.009 -1.939 0.278 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.760 -1.605 -0.861 0.00 0.00 +0.012 A ATOM 42 C LIG 1 7.294 -0.648 -1.766 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.063 -0.025 -1.554 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 7.510 -2.982 1.248 0.00 0.00 +0.417 C ATOM 45 F LIG 1 7.046 -2.809 2.516 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.868 -3.004 1.349 0.00 0.00 -0.166 F ATOM 47 F LIG 1 7.143 -4.241 0.881 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 0.164 3.886 2.095 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.148 4.025 0.579 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8