REMARK Name = BDB015577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.700 1.533 0.929 0.00 0.00 +0.145 A ATOM 2 N LIG 1 1.288 0.493 1.655 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -0.024 0.247 1.592 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -0.925 0.956 0.894 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.448 1.973 0.151 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.887 2.315 0.145 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.456 2.715 -0.642 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.195 3.058 -1.919 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -2.110 3.748 -2.702 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -1.744 4.075 -4.072 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.367 4.119 -2.230 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -4.210 4.739 -2.872 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -3.676 3.711 -0.836 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -2.768 3.048 -0.108 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 3.101 1.713 0.927 0.00 0.00 -0.204 N ATOM 16 H LIG 1 3.438 2.666 0.804 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 3.938 0.679 -0.108 0.00 0.00 +0.044 S ATOM 18 O LIG 1 3.074 0.336 -1.216 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 5.205 1.343 -0.338 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.226 -0.749 0.938 0.00 0.00 +0.188 C BRANCH 20 22 ATOM 21 C LIG 1 4.648 -2.503 -0.860 0.00 0.00 +0.005 C ATOM 22 C LIG 1 5.212 -1.742 0.331 0.00 0.00 +0.021 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 O LIG 1 -0.477 -0.809 2.356 0.00 0.00 -0.420 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.208 -1.787 1.779 0.00 0.00 +0.175 A ATOM 25 C LIG 1 -2.110 -2.549 2.491 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -2.521 -2.506 3.914 0.00 0.00 +0.069 C ATOM 27 N LIG 1 -2.626 -3.432 1.579 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -3.632 -4.442 1.816 0.00 0.00 +0.172 C ATOM 29 N LIG 1 -2.089 -3.319 0.351 0.00 0.00 -0.173 NA ATOM 30 C LIG 1 -1.209 -2.314 0.462 0.00 0.00 +0.102 A ATOM 31 C LIG 1 -0.386 -1.935 -0.714 0.00 0.00 +0.071 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7