REMARK Name = BDB036577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.623 -0.559 -0.180 0.00 0.00 +0.078 A ATOM 2 C LIG 1 3.554 -1.906 -0.633 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.355 -2.638 -0.577 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.210 -2.007 -0.054 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.310 -0.698 0.374 0.00 0.00 +0.171 A ATOM 6 O LIG 1 0.100 -0.280 0.826 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 -0.816 -1.309 0.708 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 -0.151 -2.340 0.182 0.00 0.00 +0.188 A ATOM 9 C LIG 1 2.475 0.063 0.337 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 4.883 0.092 -0.234 0.00 0.00 -0.297 N ATOM 11 H LIG 1 5.481 -0.348 -0.935 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 6.392 2.988 1.170 0.00 0.00 +0.064 A ATOM 13 N LIG 1 5.473 2.711 2.103 0.00 0.00 -0.177 NA ATOM 14 N LIG 1 4.870 1.602 1.638 0.00 0.00 -0.264 N ATOM 15 H LIG 1 4.170 1.157 2.216 0.00 0.00 +0.190 HD ATOM 16 C LIG 1 5.329 1.190 0.416 0.00 0.00 +0.119 A ATOM 17 C LIG 1 6.354 2.054 0.107 0.00 0.00 +0.068 A BRANCH 12 19 ATOM 18 C LIG 1 8.575 3.802 2.082 0.00 0.00 +0.010 C ATOM 19 C LIG 1 7.303 4.157 1.328 0.00 0.00 +0.054 C ENDBRANCH 12 19 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 O LIG 1 4.737 -2.402 -1.137 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 4.787 -3.790 -1.445 0.00 0.00 +0.277 C ENDBRANCH 2 20 BRANCH 8 22 ATOM 22 N LIG 1 -0.717 -3.569 -0.119 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -0.171 -4.299 -0.562 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 -2.278 -4.022 0.250 0.00 0.00 +0.074 S ATOM 25 O LIG 1 -2.554 -3.744 1.642 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -2.413 -5.368 -0.271 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.272 -2.966 -0.774 0.00 0.00 +0.109 A ATOM 28 C LIG 1 -3.880 -1.835 -0.219 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.674 -0.991 -1.012 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -4.857 -1.335 -2.364 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.270 -2.481 -2.909 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -3.477 -3.304 -2.113 0.00 0.00 +0.029 A BRANCH 29 33 ATOM 33 C LIG 1 -5.289 0.221 -0.445 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.659 0.487 -0.608 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -7.246 1.641 -0.070 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -6.472 2.554 0.643 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -5.111 2.302 0.812 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -4.525 1.150 0.277 0.00 0.00 +0.012 A BRANCH 36 39 ATOM 39 O LIG 1 -6.916 3.713 1.216 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -8.303 3.999 1.095 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 9