REMARK Name = BDB053671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.107 -0.739 1.623 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.196 -1.168 1.345 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -2.300 -0.496 1.878 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.119 0.637 2.676 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.819 1.064 2.957 0.00 0.00 +0.017 A ATOM 6 C LIG 1 0.288 0.378 2.438 0.00 0.00 +0.024 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.517 -1.360 1.317 0.00 0.00 +0.231 C ATOM 8 N LIG 1 1.162 -1.472 1.043 0.00 0.00 -0.284 N ATOM 9 H LIG 1 0.888 -2.171 0.364 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.035 -0.607 2.139 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.380 -2.325 0.486 0.00 0.00 +0.181 C BRANCH 11 15 ATOM 12 C LIG 1 6.235 -0.748 -1.110 0.00 0.00 +0.162 C ATOM 13 C LIG 1 5.739 -1.651 -2.240 0.00 0.00 +0.158 C ATOM 14 C LIG 1 4.743 -2.548 -1.520 0.00 0.00 +0.119 C ATOM 15 N LIG 1 4.017 -1.623 -0.641 0.00 0.00 -0.289 NA ATOM 16 C LIG 1 5.002 -0.606 -0.203 0.00 0.00 +0.119 C BRANCH 13 17 ATOM 17 O LIG 1 6.812 -2.395 -2.813 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 7.474 -1.733 -3.093 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 12 19 ATOM 19 O LIG 1 6.732 0.471 -1.667 0.00 0.00 -0.370 OA BRANCH 19 20 ATOM 20 C LIG 1 7.313 1.335 -0.680 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 7.928 2.557 -1.371 0.00 0.00 +0.187 C BRANCH 21 23 ATOM 22 C LIG 1 6.029 3.233 -2.649 0.00 0.00 +0.194 C ATOM 23 O LIG 1 6.977 3.590 -1.654 0.00 0.00 -0.381 OA ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 24 ATOM 24 S LIG 1 -3.503 1.535 3.350 0.00 0.00 -0.048 S BRANCH 24 25 ATOM 25 C LIG 1 -4.355 1.961 1.870 0.00 0.00 +0.214 A ATOM 26 N LIG 1 -4.189 3.163 1.418 0.00 0.00 -0.139 NA ATOM 27 N LIG 1 -4.856 3.401 0.287 0.00 0.00 -0.234 N ATOM 28 C LIG 1 -5.641 2.496 -0.365 0.00 0.00 +0.105 A ATOM 29 C LIG 1 -6.147 3.099 -1.502 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -5.653 4.427 -1.521 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -5.778 1.183 0.210 0.00 0.00 +0.153 A ATOM 32 C LIG 1 -4.861 4.582 -0.404 0.00 0.00 +0.113 A ATOM 33 N LIG 1 -5.137 0.982 1.319 0.00 0.00 -0.203 NA BRANCH 31 34 ATOM 34 N LIG 1 -6.573 0.240 -0.414 0.00 0.00 -0.281 N ATOM 35 H LIG 1 -7.131 0.571 -1.186 0.00 0.00 +0.155 HD BRANCH 34 36 ATOM 36 C LIG 1 -6.693 -1.047 -0.018 0.00 0.00 +0.146 A ATOM 37 N LIG 1 -5.971 -1.722 0.878 0.00 0.00 -0.158 NA ATOM 38 N LIG 1 -6.515 -2.944 0.917 0.00 0.00 -0.280 N ATOM 39 H LIG 1 -6.132 -3.618 1.571 0.00 0.00 +0.189 HD ATOM 40 C LIG 1 -7.542 -3.112 0.033 0.00 0.00 +0.035 A ATOM 41 C LIG 1 -8.273 -4.391 -0.098 0.00 0.00 +0.065 C ATOM 42 C LIG 1 -7.676 -1.895 -0.596 0.00 0.00 +0.068 A ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12