REMARK Name = BDB053183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.541 -3.087 2.068 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.521 -3.772 1.398 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.784 -4.669 0.591 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.934 -3.365 1.688 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.931 -4.018 0.686 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.208 -5.491 1.062 0.00 0.00 +0.024 C ATOM 7 C LIG 1 2.478 -5.716 2.549 0.00 0.00 +0.081 C ATOM 8 N LIG 1 1.447 -5.122 3.392 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 1.677 -5.284 4.372 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.313 -3.689 3.141 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 3.165 -3.129 0.477 0.00 0.00 -0.043 A ATOM 12 C LIG 1 2.995 -1.871 -0.135 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.075 -1.003 -0.345 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.353 -1.379 0.051 0.00 0.00 +0.121 A ATOM 15 C LIG 1 5.545 -2.638 0.614 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.466 -3.504 0.828 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 6.487 -0.637 -0.113 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.355 0.787 -0.066 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 6.489 1.394 -1.463 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 7.816 1.152 -1.964 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 8.376 2.276 -2.516 0.00 0.00 +0.157 A ATOM 22 C LIG 1 9.389 2.943 -1.816 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 9.900 2.419 -0.251 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 10.011 4.069 -2.366 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.633 4.542 -3.629 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.327 5.726 -4.239 0.00 0.00 +0.044 C ATOM 27 C LIG 1 8.646 3.853 -4.344 0.00 0.00 +0.027 A ATOM 28 C LIG 1 8.024 2.725 -3.795 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 6.838 1.915 -4.757 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 -2.897 -3.591 1.945 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.794 -3.745 3.148 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.259 -4.961 2.460 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.422 -1.699 2.540 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -2.081 0.169 -0.756 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -2.722 1.321 -0.278 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -2.928 1.500 1.089 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -2.502 0.509 1.980 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -1.873 -0.662 1.529 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -1.650 -0.807 0.153 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -3.546 2.564 1.684 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.896 3.690 0.887 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 -5.285 3.570 0.252 0.00 0.00 +0.059 C BRANCH 42 43 ATOM 43 C LIG 1 -6.504 3.378 1.186 0.00 0.00 +0.071 C ATOM 44 C LIG 1 -6.691 1.945 1.710 0.00 0.00 +0.018 C ATOM 45 C LIG 1 -7.638 2.081 2.904 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -7.513 3.524 3.388 0.00 0.00 +0.001 C ATOM 47 C LIG 1 -6.449 4.171 2.502 0.00 0.00 +0.018 C BRANCH 43 48 ATOM 48 C LIG 1 -7.728 3.808 0.372 0.00 0.00 +0.311 C ATOM 49 O LIG 1 -8.366 4.841 0.499 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 O LIG 1 -8.053 2.942 -0.607 0.00 0.00 -0.480 OA ATOM 51 H LIG 1 -8.823 3.362 -1.042 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 43 48 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 52 ATOM 52 C LIG 1 -1.905 -0.047 -2.241 0.00 0.00 +0.037 C BRANCH 52 53 ATOM 53 C LIG 1 -3.008 -0.950 -2.804 0.00 0.00 +0.033 C BRANCH 53 54 ATOM 54 C LIG 1 -2.849 -1.178 -4.306 0.00 0.00 +0.160 C BRANCH 54 56 ATOM 55 C LIG 1 -4.173 0.556 -5.250 0.00 0.00 +0.193 C ATOM 56 O LIG 1 -2.864 0.042 -5.045 0.00 0.00 -0.383 OA ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 20