REMARK Name = BDB000344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.283 -3.287 -2.550 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.798 -2.802 -1.337 0.00 0.00 +0.043 A ATOM 3 C LIG 1 0.596 -2.853 -1.187 0.00 0.00 +0.132 A ATOM 4 N LIG 1 1.407 -3.322 -2.151 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 0.839 -3.786 -3.262 0.00 0.00 +0.214 A ATOM 6 N LIG 1 -0.469 -3.785 -3.509 0.00 0.00 -0.219 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.663 -2.206 -0.307 0.00 0.00 -0.011 A ATOM 8 C LIG 1 -1.741 -0.804 -0.184 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -2.538 -0.186 0.788 0.00 0.00 +0.079 A ATOM 10 N LIG 1 -2.588 1.228 0.959 0.00 0.00 -0.265 N ATOM 11 C LIG 1 -3.461 1.780 1.897 0.00 0.00 +0.263 C ATOM 12 C LIG 1 -4.525 0.808 2.448 0.00 0.00 +0.181 C ATOM 13 O LIG 1 -4.104 -0.543 2.626 0.00 0.00 -0.475 OA ATOM 14 C LIG 1 -4.975 1.290 3.833 0.00 0.00 +0.065 C ATOM 15 C LIG 1 -5.737 0.826 1.501 0.00 0.00 +0.065 C ATOM 16 O LIG 1 -3.456 2.976 2.194 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 -3.284 -1.011 1.638 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -3.204 -2.403 1.546 0.00 0.00 +0.048 A ATOM 19 C LIG 1 -2.398 -3.000 0.579 0.00 0.00 +0.012 A BRANCH 10 20 ATOM 20 C LIG 1 -1.657 2.130 0.274 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 -2.313 2.956 -0.839 0.00 0.00 +0.047 C BRANCH 21 22 ATOM 22 C LIG 1 -2.809 2.134 -2.023 0.00 0.00 +0.161 C BRANCH 22 23 ATOM 23 O LIG 1 -1.710 1.462 -2.632 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 -2.108 0.737 -3.788 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 2 7 BRANCH 5 25 ATOM 25 N LIG 1 1.670 -4.260 -4.256 0.00 0.00 -0.327 N ATOM 26 H LIG 1 2.576 -3.819 -4.181 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 1.199 -4.191 -5.147 0.00 0.00 +0.145 HD ENDBRANCH 5 25 BRANCH 1 29 ATOM 28 C LIG 1 -3.383 -4.654 -2.683 0.00 0.00 +0.010 C ATOM 29 C LIG 1 -2.749 -3.289 -2.907 0.00 0.00 +0.053 C ENDBRANCH 1 29 BRANCH 3 30 ATOM 30 N LIG 1 1.173 -2.349 -0.001 0.00 0.00 -0.327 N ATOM 31 H LIG 1 0.744 -2.812 0.797 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 2.641 -2.357 0.073 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 3.231 -1.142 -0.668 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 N LIG 1 2.534 0.073 -0.203 0.00 0.00 -0.188 NA ATOM 35 H LIG 1 1.518 -0.033 -0.134 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 3.015 1.561 -0.787 0.00 0.00 +0.058 S ATOM 37 O LIG 1 1.921 2.475 -0.545 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 3.584 1.377 -2.104 0.00 0.00 -0.153 OA BRANCH 36 39 ATOM 39 C LIG 1 4.315 1.980 0.344 0.00 0.00 +0.106 A ATOM 40 C LIG 1 3.983 2.369 1.646 0.00 0.00 +0.037 A ATOM 41 C LIG 1 4.994 2.710 2.557 0.00 0.00 -0.016 A ATOM 42 C LIG 1 6.348 2.662 2.143 0.00 0.00 -0.018 A ATOM 43 C LIG 1 7.355 3.003 3.059 0.00 0.00 +0.008 A ATOM 44 C LIG 1 7.035 3.386 4.363 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.705 3.435 4.768 0.00 0.00 +0.001 A ATOM 46 C LIG 1 6.656 2.278 0.827 0.00 0.00 +0.010 A ATOM 47 C LIG 1 4.689 3.099 3.871 0.00 0.00 +0.008 A ATOM 48 C LIG 1 5.645 1.941 -0.074 0.00 0.00 +0.029 A ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 3 30 TORSDOF 13