REMARK Name = BDB060817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.896 -3.137 0.826 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.491 -2.232 -0.206 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.686 -1.469 0.044 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -3.093 -0.717 -1.048 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.249 0.073 -0.947 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -4.914 0.045 0.232 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.460 -0.713 1.247 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -2.034 -0.964 -2.375 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.363 -1.477 1.217 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -1.001 -2.008 -1.487 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.235 -0.687 2.509 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -6.369 0.143 2.658 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -7.097 0.203 3.853 0.00 0.00 +0.061 A ATOM 14 C LIG 1 -6.732 -0.659 4.893 0.00 0.00 +0.144 A ATOM 15 F LIG 1 -7.449 -0.671 6.027 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.625 -1.490 4.788 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.878 -1.496 3.607 0.00 0.00 +0.014 A BRANCH 13 18 ATOM 18 N LIG 1 -8.285 0.951 3.917 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -8.586 1.120 4.875 0.00 0.00 +0.142 HD ATOM 20 H LIG 1 -8.280 1.792 3.351 0.00 0.00 +0.142 HD ENDBRANCH 13 18 ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -4.726 0.870 -2.005 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -6.190 1.103 -1.962 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -6.519 2.462 -1.329 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -5.952 3.574 -2.044 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -4.764 3.230 -2.774 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -3.939 2.125 -2.095 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 0.211 -2.598 -2.169 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.436 -1.800 -2.110 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.033 -1.647 -0.777 0.00 0.00 +0.104 C ATOM 30 C LIG 1 3.013 -0.457 -0.647 0.00 0.00 +0.123 C ATOM 31 N LIG 1 3.714 -0.177 -1.900 0.00 0.00 -0.293 N ATOM 32 C LIG 1 5.014 0.330 -1.990 0.00 0.00 +0.282 C ATOM 33 O LIG 1 5.353 1.005 -2.964 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 2.844 0.005 -3.066 0.00 0.00 +0.123 C ATOM 35 C LIG 1 1.416 -0.549 -2.869 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 5.953 0.016 -0.930 0.00 0.00 +0.191 A ATOM 37 O LIG 1 6.879 0.968 -0.598 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 7.673 0.461 0.390 0.00 0.00 +0.148 A ATOM 39 C LIG 1 7.271 -0.837 0.690 0.00 0.00 +0.022 A ATOM 40 C LIG 1 7.965 -1.551 1.684 0.00 0.00 +0.012 A ATOM 41 C LIG 1 9.031 -0.927 2.344 0.00 0.00 +0.002 A ATOM 42 C LIG 1 9.407 0.379 2.021 0.00 0.00 +0.017 A ATOM 43 C LIG 1 8.736 1.111 1.024 0.00 0.00 +0.079 A ATOM 44 C LIG 1 6.179 -1.120 -0.173 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 9.172 2.487 0.704 0.00 0.00 +0.245 C ATOM 46 O LIG 1 10.071 3.030 1.336 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 8.550 3.136 -0.323 0.00 0.00 -0.325 N ATOM 48 H LIG 1 8.873 4.060 -0.572 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 7.838 2.697 -0.896 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7