REMARK Name = BDB038005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.015 -1.250 1.931 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.193 -1.016 0.497 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.546 0.313 0.102 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.920 0.373 0.542 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.095 0.002 2.018 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.383 -1.308 2.357 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.047 0.264 3.124 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.735 0.553 4.444 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.832 1.310 5.531 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.472 0.208 4.853 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.560 -0.374 4.049 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.920 -0.628 2.782 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.139 -0.318 2.311 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.353 0.543 2.646 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.696 1.420 3.026 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.725 0.880 -1.627 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.318 -0.341 -2.420 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.007 -0.685 -3.382 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.176 -1.031 -2.019 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.773 -2.199 -2.787 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.426 -0.648 -0.870 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.832 0.468 -0.130 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.124 0.853 1.022 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.988 0.152 1.453 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.603 -0.968 0.713 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.302 -1.359 -0.437 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.003 1.234 -0.551 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.849 1.532 -2.098 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.415 2.591 -1.348 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.466 0.434 -1.155 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.053 1.237 -0.029 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.385 0.986 0.894 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.069 2.188 -0.023 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.742 2.713 1.043 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 -1.673 -0.545 -0.262 0.00 0.00 -0.370 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.731 0.031 -1.067 0.00 0.00 +0.153 C ATOM 37 C LIG 1 -3.577 -0.954 -1.898 0.00 0.00 +0.138 C ATOM 38 N LIG 1 -4.721 -0.168 -1.527 0.00 0.00 -0.325 N ATOM 39 C LIG 1 -4.064 0.352 -0.361 0.00 0.00 +0.138 C BRANCH 38 40 ATOM 40 C LIG 1 -6.080 -0.515 -1.671 0.00 0.00 +0.031 A ATOM 41 C LIG 1 -7.053 0.032 -0.820 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -8.372 -0.327 -1.029 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -9.586 0.080 -0.324 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -10.629 -0.569 -0.922 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -10.203 -1.327 -1.981 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -10.854 -2.016 -2.743 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.605 0.870 0.600 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -8.750 -1.185 -2.042 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -7.830 -1.738 -2.905 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -6.486 -1.392 -2.710 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -12.037 -0.383 -0.596 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -12.471 1.018 -1.037 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -12.087 1.549 -2.078 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -13.359 1.658 -0.213 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -13.683 2.553 -0.558 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -13.291 1.616 1.153 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -13.784 2.512 1.833 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.504 0.482 1.765 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -12.416 -0.725 0.846 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10