REMARK Name = BDB059884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.872 0.552 2.637 0.00 0.00 +0.247 C ATOM 2 N LIG 1 3.675 1.227 2.403 0.00 0.00 -0.296 N ATOM 3 C LIG 1 3.126 1.522 1.074 0.00 0.00 +0.130 C ATOM 4 C LIG 1 1.585 1.414 1.027 0.00 0.00 +0.090 C ATOM 5 C LIG 1 0.958 2.229 2.166 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.540 1.807 3.512 0.00 0.00 +0.021 C ATOM 7 C LIG 1 3.059 1.933 3.525 0.00 0.00 +0.108 C ATOM 8 O LIG 1 5.325 0.325 3.756 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 7.181 -0.899 -0.653 0.00 0.00 +0.069 A ATOM 10 C LIG 1 6.552 -1.778 0.243 0.00 0.00 +0.145 A ATOM 11 F LIG 1 6.684 -3.102 0.066 0.00 0.00 -0.204 F ATOM 12 C LIG 1 5.795 -1.317 1.314 0.00 0.00 +0.053 A ATOM 13 C LIG 1 5.652 0.058 1.488 0.00 0.00 +0.040 A ATOM 14 C LIG 1 6.291 0.957 0.627 0.00 0.00 +0.015 A ATOM 15 C LIG 1 7.049 0.476 -0.447 0.00 0.00 +0.027 A BRANCH 9 17 ATOM 16 C LIG 1 8.568 -0.830 -2.729 0.00 0.00 +0.241 C ATOM 17 N LIG 1 7.922 -1.478 -1.706 0.00 0.00 -0.280 N ATOM 18 H LIG 1 7.923 -2.492 -1.714 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.571 0.373 -2.958 0.00 0.00 -0.271 OA BRANCH 16 21 ATOM 20 C LIG 1 9.860 -2.896 -3.354 0.00 0.00 +0.013 C ATOM 21 C LIG 1 9.277 -1.734 -3.678 0.00 0.00 +0.060 C ENDBRANCH 16 21 ENDBRANCH 9 17 ENDBRANCH 1 13 BRANCH 4 22 ATOM 22 N LIG 1 1.103 1.898 -0.263 0.00 0.00 -0.319 N ATOM 23 H LIG 1 1.357 2.860 -0.476 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -0.113 1.570 -0.764 0.00 0.00 +0.159 A ATOM 25 S LIG 1 -0.943 0.089 -0.464 0.00 0.00 -0.046 S ATOM 26 C LIG 1 -2.234 0.598 -1.459 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -1.944 1.843 -1.974 0.00 0.00 +0.135 A ATOM 28 N LIG 1 -0.745 2.395 -1.565 0.00 0.00 -0.232 NA BRANCH 26 29 ATOM 29 S LIG 1 -3.664 -0.356 -1.795 0.00 0.00 -0.107 S BRANCH 29 30 ATOM 30 C LIG 1 -4.284 -0.655 -0.109 0.00 0.00 +0.170 C BRANCH 30 31 ATOM 31 C LIG 1 -5.618 -1.307 -0.138 0.00 0.00 +0.206 A ATOM 32 O LIG 1 -6.698 -0.489 -0.342 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 -7.776 -1.336 -0.317 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -7.291 -2.605 -0.089 0.00 0.00 +0.156 A ATOM 35 N LIG 1 -5.925 -2.578 0.033 0.00 0.00 -0.221 NA BRANCH 33 36 ATOM 36 C LIG 1 -9.131 -0.727 -0.535 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -9.399 0.345 0.537 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -10.235 -1.797 -0.444 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -9.189 -0.080 -1.930 0.00 0.00 +0.019 C ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 9