REMARK Name = BDB053182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.477 -0.334 -0.627 0.00 0.00 -0.294 N ATOM 2 C LIG 1 0.387 -0.629 -1.679 0.00 0.00 +0.221 C ATOM 3 O LIG 1 0.774 -1.790 -1.879 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.839 0.428 -2.693 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.528 1.706 -2.184 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.032 2.541 -3.391 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.258 2.272 -4.684 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.150 1.996 -4.423 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -0.556 2.775 -3.904 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.316 0.750 -3.661 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 2.659 1.544 -1.180 0.00 0.00 -0.043 A ATOM 12 C LIG 1 2.997 2.635 -0.363 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.023 2.536 0.578 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.738 1.349 0.730 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.434 0.269 -0.095 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.409 0.369 -1.047 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 5.707 1.392 1.689 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.303 0.165 2.120 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 7.565 -0.162 1.321 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 8.560 0.845 1.578 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 9.825 0.313 1.569 0.00 0.00 +0.157 A ATOM 22 C LIG 1 10.529 0.128 0.373 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 9.845 0.527 -1.163 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 11.831 -0.388 0.393 0.00 0.00 +0.027 A ATOM 25 C LIG 1 12.450 -0.716 1.607 0.00 0.00 -0.047 A ATOM 26 C LIG 1 13.855 -1.240 1.618 0.00 0.00 +0.044 C ATOM 27 C LIG 1 11.756 -0.495 2.803 0.00 0.00 +0.027 A ATOM 28 C LIG 1 10.454 0.018 2.784 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 9.652 0.260 4.295 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.965 0.987 -0.287 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.230 1.839 0.719 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -1.604 1.350 1.036 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.008 -1.474 0.136 0.00 0.00 +0.143 C BRANCH 33 36 ATOM 34 C LIG 1 -4.746 -1.908 0.795 0.00 0.00 +0.121 A ATOM 35 C LIG 1 -3.377 -1.729 0.996 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -2.489 -1.697 -0.092 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -2.991 -1.888 -1.387 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.362 -2.070 -1.605 0.00 0.00 -0.044 A ATOM 39 C LIG 1 -5.228 -2.079 -0.505 0.00 0.00 +0.049 A BRANCH 34 40 ATOM 40 O LIG 1 -5.710 -1.921 1.764 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.333 -1.762 3.129 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 -5.124 -0.291 3.522 0.00 0.00 +0.059 C BRANCH 42 43 ATOM 43 C LIG 1 -6.404 0.600 3.624 0.00 0.00 +0.070 C BRANCH 43 44 ATOM 44 C LIG 1 -7.125 0.695 2.250 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -8.256 1.718 2.164 0.00 0.00 +0.005 C ENDBRANCH 43 44 BRANCH 43 47 ATOM 46 C LIG 1 -5.061 2.819 3.269 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -5.998 2.010 4.160 0.00 0.00 +0.015 C ENDBRANCH 43 47 BRANCH 43 48 ATOM 48 C LIG 1 -7.283 -0.026 4.712 0.00 0.00 +0.311 C ATOM 49 O LIG 1 -7.013 -0.072 5.903 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 O LIG 1 -8.413 -0.605 4.275 0.00 0.00 -0.480 OA ATOM 51 H LIG 1 -8.835 -0.956 5.087 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 43 48 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 BRANCH 38 52 ATOM 52 C LIG 1 -4.889 -2.271 -3.005 0.00 0.00 +0.037 C BRANCH 52 53 ATOM 53 C LIG 1 -4.751 -3.726 -3.456 0.00 0.00 +0.033 C BRANCH 53 54 ATOM 54 C LIG 1 -5.281 -3.939 -4.873 0.00 0.00 +0.160 C BRANCH 54 55 ATOM 55 O LIG 1 -4.673 -3.073 -5.828 0.00 0.00 -0.383 OA ATOM 56 C LIG 1 -3.346 -3.450 -6.170 0.00 0.00 +0.193 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 22