REMARK Name = BDB052808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.444 -0.093 -2.168 0.00 0.00 +0.125 C ATOM 2 C LIG 1 0.123 -0.790 -2.565 0.00 0.00 +0.106 C ATOM 3 C LIG 1 -0.507 0.017 -3.733 0.00 0.00 +0.055 C ATOM 4 C LIG 1 0.486 0.222 -4.881 0.00 0.00 +0.084 C ATOM 5 N LIG 1 1.705 0.889 -4.419 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 2.345 0.999 -5.207 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.367 0.097 -3.369 0.00 0.00 +0.096 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.843 -0.953 -1.397 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -1.635 0.088 -0.928 0.00 0.00 +0.119 A ATOM 10 N LIG 1 -2.519 -0.007 0.095 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 -2.637 -1.178 0.751 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -1.841 -2.261 0.384 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -0.947 -2.151 -0.683 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 N LIG 1 -3.530 -1.279 1.808 0.00 0.00 -0.312 N ATOM 15 C LIG 1 -4.337 -0.101 2.163 0.00 0.00 +0.151 C ATOM 16 C LIG 1 -5.773 -0.641 2.294 0.00 0.00 +0.192 C ATOM 17 C LIG 1 -5.525 -2.067 2.774 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -4.331 -2.496 1.932 0.00 0.00 +0.110 C BRANCH 16 19 ATOM 19 O LIG 1 -6.548 0.061 3.272 0.00 0.00 -0.484 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.394 0.974 2.690 0.00 0.00 +0.157 A ATOM 21 C LIG 1 -8.613 0.575 2.123 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 -9.120 -1.078 2.119 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 -9.471 1.521 1.552 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -9.142 2.882 1.569 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -10.043 3.896 0.927 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -7.938 3.282 2.160 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -7.079 2.337 2.732 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 -5.636 2.912 3.489 0.00 0.00 -0.080 Cl ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 30 ATOM 29 N LIG 1 3.030 -1.609 -0.789 0.00 0.00 -0.294 N ATOM 30 C LIG 1 2.101 -0.574 -0.865 0.00 0.00 +0.223 C ATOM 31 O LIG 1 1.764 0.026 0.169 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 3.625 -2.292 -1.913 0.00 0.00 +0.077 C ATOM 33 C LIG 1 2.914 -3.398 -2.647 0.00 0.00 +0.024 C ATOM 34 C LIG 1 4.125 -3.720 -1.843 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 3.693 -1.811 0.518 0.00 0.00 +0.144 C BRANCH 35 38 ATOM 36 C LIG 1 6.310 0.982 0.590 0.00 0.00 -0.045 A ATOM 37 C LIG 1 5.096 0.281 0.533 0.00 0.00 +0.010 A ATOM 38 C LIG 1 5.045 -1.127 0.606 0.00 0.00 -0.012 A ATOM 39 C LIG 1 6.253 -1.820 0.775 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 6.329 -3.539 0.937 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 7.468 -1.128 0.838 0.00 0.00 +0.020 A ATOM 42 C LIG 1 7.498 0.263 0.741 0.00 0.00 +0.005 A BRANCH 36 43 ATOM 43 C LIG 1 6.327 2.492 0.509 0.00 0.00 +0.063 C BRANCH 43 44 ATOM 44 C LIG 1 6.477 3.155 1.879 0.00 0.00 +0.164 C BRANCH 44 46 ATOM 45 C LIG 1 8.013 3.641 3.601 0.00 0.00 +0.193 C ATOM 46 O LIG 1 7.841 3.079 2.306 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 47 ATOM 47 O LIG 1 0.381 -2.087 -3.130 0.00 0.00 -0.383 OA ATOM 48 H LIG 1 -0.482 -2.518 -3.266 0.00 0.00 +0.211 HD ENDBRANCH 2 47 TORSDOF 12