REMARK Name = BDB061806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 -0.540 1.362 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.220 -0.104 0.234 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.962 0.398 -0.834 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.364 0.410 -0.798 0.00 0.00 +0.013 A ATOM 5 C LIG 1 4.073 -0.080 0.309 0.00 0.00 +0.021 A ATOM 6 C LIG 1 3.340 -0.558 1.399 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.540 -0.069 0.280 0.00 0.00 +0.139 A ATOM 8 N LIG 1 6.348 -0.673 1.215 0.00 0.00 -0.338 N ATOM 9 H LIG 1 6.028 -1.192 2.017 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 7.660 -0.482 0.864 0.00 0.00 +0.067 A ATOM 11 C LIG 1 7.601 0.279 -0.300 0.00 0.00 +0.102 A ATOM 12 C LIG 1 8.807 0.651 -0.920 0.00 0.00 +0.064 A ATOM 13 C LIG 1 10.026 0.237 -0.350 0.00 0.00 +0.015 A ATOM 14 C LIG 1 10.043 -0.529 0.818 0.00 0.00 +0.003 A ATOM 15 C LIG 1 8.855 -0.905 1.453 0.00 0.00 +0.028 A ATOM 16 N LIG 1 6.287 0.499 -0.649 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 8.800 1.476 -2.140 0.00 0.00 +0.244 C ATOM 18 O LIG 1 8.123 2.485 -2.261 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 9.621 1.052 -3.151 0.00 0.00 -0.325 N ATOM 20 H LIG 1 9.501 1.535 -4.032 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 9.954 0.099 -3.183 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 5 7 BRANCH 2 22 ATOM 22 N LIG 1 -0.177 -0.150 0.267 0.00 0.00 -0.281 N ATOM 23 H LIG 1 -0.570 -0.693 1.025 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.186 0.314 -0.566 0.00 0.00 +0.221 A ATOM 25 N LIG 1 -2.430 -0.026 -0.194 0.00 0.00 -0.197 NA ATOM 26 C LIG 1 -3.475 0.409 -0.924 0.00 0.00 +0.149 A ATOM 27 N LIG 1 -4.785 0.115 -0.498 0.00 0.00 -0.299 N ATOM 28 C LIG 1 -5.727 -0.073 -1.625 0.00 0.00 +0.161 C ATOM 29 C LIG 1 -5.668 1.131 -2.592 0.00 0.00 +0.240 C ATOM 30 N LIG 1 -4.394 1.638 -2.842 0.00 0.00 -0.269 N ATOM 31 C LIG 1 -4.212 2.650 -3.865 0.00 0.00 +0.138 C ATOM 32 O LIG 1 -6.680 1.531 -3.173 0.00 0.00 -0.273 OA ATOM 33 C LIG 1 -3.287 1.188 -2.067 0.00 0.00 +0.095 A ATOM 34 C LIG 1 -1.974 1.493 -2.360 0.00 0.00 +0.141 A ATOM 35 N LIG 1 -0.923 1.069 -1.636 0.00 0.00 -0.221 NA BRANCH 27 36 ATOM 36 C LIG 1 -4.960 -0.601 0.775 0.00 0.00 +0.076 C ATOM 37 C LIG 1 -6.431 -0.729 1.197 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -6.360 -0.988 2.689 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.298 -0.013 3.158 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -4.344 0.154 1.976 0.00 0.00 +0.022 C ENDBRANCH 27 36 BRANCH 28 41 ATOM 41 C LIG 1 -5.463 -1.359 -2.441 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -6.054 -2.618 -1.822 0.00 0.00 +0.006 C ENDBRANCH 28 41 ENDBRANCH 22 24 ENDBRANCH 2 22 BRANCH 1 43 ATOM 43 O LIG 1 1.258 -1.020 2.459 0.00 0.00 -0.490 OA BRANCH 43 45 ATOM 44 C LIG 1 0.237 -0.517 4.556 0.00 0.00 +0.048 C ATOM 45 C LIG 1 1.018 0.050 3.386 0.00 0.00 +0.226 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 8