REMARK Name = BDB050504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.269 1.049 0.145 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.709 0.135 0.103 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.986 2.019 0.823 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -0.671 3.202 0.933 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.336 1.312 -2.012 0.00 0.00 +0.109 A ATOM 6 C LIG 1 2.618 0.117 -1.957 0.00 0.00 +0.030 A ATOM 7 C LIG 1 1.426 0.062 -1.230 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.936 1.196 -0.568 0.00 0.00 +0.034 A ATOM 9 C LIG 1 1.658 2.391 -0.646 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.853 2.454 -1.371 0.00 0.00 +0.030 A BRANCH 5 11 ATOM 11 S LIG 1 4.836 1.399 -2.956 0.00 0.00 +0.076 S ATOM 12 O LIG 1 4.852 0.328 -3.926 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 5.001 2.776 -3.376 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 N LIG 1 7.272 0.048 -0.264 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.688 0.951 -0.105 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 6.202 -0.024 -1.108 0.00 0.00 +0.319 C ATOM 17 N LIG 1 6.020 1.148 -1.819 0.00 0.00 -0.169 N ATOM 18 H LIG 1 6.632 1.944 -1.707 0.00 0.00 +0.178 HD ATOM 19 O LIG 1 5.472 -0.995 -1.204 0.00 0.00 -0.251 OA BRANCH 14 20 ATOM 20 C LIG 1 7.549 -1.012 0.683 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 8.986 -0.966 1.197 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 11.426 -1.276 0.648 0.00 0.00 +0.004 C ATOM 23 C LIG 1 10.006 -1.292 0.105 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -2.222 1.491 1.540 0.00 0.00 +0.173 C BRANCH 24 25 ATOM 25 S LIG 1 -3.107 0.244 0.553 0.00 0.00 -0.078 S BRANCH 25 26 ATOM 26 C LIG 1 -4.559 0.040 1.535 0.00 0.00 +0.177 A ATOM 27 N LIG 1 -5.718 -0.478 0.952 0.00 0.00 -0.255 N ATOM 28 C LIG 1 -6.803 -0.836 1.766 0.00 0.00 +0.267 A ATOM 29 O LIG 1 -7.854 -1.349 1.383 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 -6.683 -0.529 3.203 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -5.504 0.057 3.648 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -5.378 0.379 5.002 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.420 0.120 5.896 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.599 -0.468 5.440 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.734 -0.794 4.091 0.00 0.00 +0.015 A ATOM 36 N LIG 1 -4.430 0.306 2.795 0.00 0.00 -0.223 NA BRANCH 27 37 ATOM 37 C LIG 1 -5.881 -0.638 -0.466 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -6.338 -1.849 -0.999 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -6.504 -2.002 -2.380 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -6.232 -0.948 -3.252 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -5.803 0.271 -2.730 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -5.635 0.425 -1.347 0.00 0.00 +0.030 A BRANCH 40 43 ATOM 43 O LIG 1 -6.434 -1.232 -4.574 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -6.164 -0.192 -5.505 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 27 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11