REMARK Name = BDB056020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.717 -1.160 -1.896 0.00 0.00 +0.094 A ATOM 2 N LIG 1 0.331 -1.020 -1.067 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 1.255 -1.875 -1.531 0.00 0.00 -0.263 N ATOM 4 H LIG 1 2.121 -1.948 -1.011 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.870 -2.551 -2.655 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.415 -2.123 -2.900 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.325 1.111 -1.332 0.00 0.00 -0.030 A ATOM 8 C LIG 1 -4.270 0.092 -2.290 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -3.097 -0.648 -2.480 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.954 -0.390 -1.711 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.019 0.628 -0.746 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -3.189 1.369 -0.556 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 -5.599 1.880 -1.110 0.00 0.00 +0.141 C BRANCH 13 18 ATOM 14 O LIG 1 -8.187 2.639 -0.577 0.00 0.00 -0.252 OA ATOM 15 C LIG 1 -7.780 1.608 -0.059 0.00 0.00 +0.304 C ATOM 16 N LIG 1 -8.474 0.776 0.792 0.00 0.00 -0.269 N ATOM 17 H LIG 1 -8.057 -0.131 0.935 0.00 0.00 +0.156 HD ATOM 18 N LIG 1 -6.513 1.114 -0.291 0.00 0.00 -0.295 N ATOM 19 H LIG 1 -6.092 0.629 0.487 0.00 0.00 +0.151 HD BRANCH 16 20 ATOM 20 C LIG 1 -9.763 0.972 1.326 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -10.323 -0.087 2.054 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -11.595 0.034 2.623 0.00 0.00 +0.022 A ATOM 23 C LIG 1 -12.311 1.217 2.469 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -13.874 1.369 3.171 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -11.765 2.278 1.752 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -10.492 2.155 1.184 0.00 0.00 +0.025 A ENDBRANCH 16 20 ENDBRANCH 13 18 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 N LIG 1 1.587 -3.499 -3.359 0.00 0.00 -0.267 N ATOM 28 H LIG 1 1.074 -4.054 -4.037 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 2.881 -3.932 -3.179 0.00 0.00 +0.249 C ATOM 30 O LIG 1 3.257 -4.988 -3.682 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.861 -3.131 -2.425 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.550 -3.726 -1.365 0.00 0.00 +0.016 A ATOM 33 C LIG 1 5.487 -2.984 -0.638 0.00 0.00 +0.046 A ATOM 34 C LIG 1 5.745 -1.655 -0.980 0.00 0.00 +0.121 A ATOM 35 C LIG 1 5.071 -1.077 -2.061 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.137 -1.811 -2.793 0.00 0.00 +0.016 A BRANCH 34 37 ATOM 37 O LIG 1 6.628 -0.821 -0.352 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 7.341 -1.344 0.771 0.00 0.00 +0.244 C BRANCH 38 39 ATOM 39 C LIG 1 8.253 -0.249 1.360 0.00 0.00 +0.125 C BRANCH 39 40 ATOM 40 N LIG 1 7.572 0.681 2.284 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 6.489 1.438 1.615 0.00 0.00 +0.112 C ATOM 42 C LIG 1 6.167 2.749 2.350 0.00 0.00 +0.175 C ATOM 43 O LIG 1 7.271 3.666 2.356 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 8.545 3.011 2.303 0.00 0.00 +0.175 C ATOM 45 C LIG 1 8.528 1.608 2.931 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 5 27 TORSDOF 10