REMARK Name = BDB007697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.227 0.746 -1.431 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.330 0.636 -0.612 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.182 0.564 0.385 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.298 1.115 -2.598 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 3.479 0.729 -0.833 0.00 0.00 +0.120 A ATOM 6 N LIG 1 3.608 -0.119 0.207 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 2.495 -0.692 0.716 0.00 0.00 +0.113 A ATOM 8 C LIG 1 1.221 -0.456 0.243 0.00 0.00 +0.033 A ATOM 9 C LIG 1 1.091 0.421 -0.827 0.00 0.00 +0.041 A ATOM 10 C LIG 1 2.233 1.000 -1.384 0.00 0.00 +0.056 A BRANCH 5 11 ATOM 11 N LIG 1 4.602 1.302 -1.433 0.00 0.00 -0.326 N ATOM 12 H LIG 1 4.424 2.281 -1.641 0.00 0.00 +0.148 HD BRANCH 11 16 ATOM 13 N LIG 1 7.844 0.020 1.015 0.00 0.00 -0.181 NA ATOM 14 C LIG 1 6.825 -0.883 0.437 0.00 0.00 +0.111 C ATOM 15 C LIG 1 6.404 -0.366 -0.932 0.00 0.00 +0.039 C ATOM 16 C LIG 1 5.947 1.096 -0.876 0.00 0.00 +0.074 C ATOM 17 C LIG 1 6.118 1.748 0.497 0.00 0.00 +0.039 C ATOM 18 C LIG 1 7.503 1.460 1.061 0.00 0.00 +0.111 C BRANCH 13 20 ATOM 19 C LIG 1 7.686 -0.732 3.610 0.00 0.00 +0.215 C ATOM 20 S LIG 1 8.829 -0.586 2.249 0.00 0.00 +0.029 S ATOM 21 O LIG 1 9.796 0.437 2.588 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 9.247 -1.922 1.882 0.00 0.00 -0.158 OA ENDBRANCH 13 20 ENDBRANCH 11 16 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 C LIG 1 -2.660 1.082 -1.027 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.267 0.242 -2.171 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -2.778 0.690 -3.444 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -1.809 0.832 -3.343 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.808 0.364 -2.212 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.502 -0.098 -0.994 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.903 0.375 -1.013 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.739 -0.158 0.131 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.363 -1.329 0.813 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.168 -1.821 1.848 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.354 -1.170 2.189 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.740 -0.022 1.501 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.064 -2.011 0.473 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -8.939 0.480 0.475 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.495 -1.567 -0.883 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9