REMARK Name = BDB020283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 0.454 0.746 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.260 -0.117 -0.177 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.689 0.312 -0.178 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.626 -0.719 -0.855 0.00 0.00 +0.143 C ATOM 5 N LIG 1 3.303 -2.099 -0.476 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.243 -3.064 -0.160 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.936 -4.215 0.137 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.895 -2.481 -0.507 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.974 -1.333 -0.942 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.814 1.332 1.509 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.905 1.687 -0.863 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.271 2.742 -0.255 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.687 2.547 0.559 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.643 1.836 -1.835 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.389 4.109 -0.698 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.045 4.582 -1.151 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.036 5.319 -0.042 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -1.224 5.543 -1.251 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.810 5.072 -2.477 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.500 4.516 -2.419 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.131 0.022 0.778 0.00 0.00 +0.146 C BRANCH 21 26 ATOM 22 C LIG 1 -4.421 1.956 4.183 0.00 0.00 +0.104 C ATOM 23 N LIG 1 -4.478 1.710 2.745 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 -4.358 0.294 2.406 0.00 0.00 +0.084 C ATOM 25 C LIG 1 -2.969 -0.297 2.635 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -1.788 0.544 2.109 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -2.044 2.060 2.208 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.493 2.494 1.999 0.00 0.00 +0.084 C ENDBRANCH 21 26 BRANCH 21 29 ATOM 29 N LIG 1 -1.764 0.294 -0.530 0.00 0.00 -0.291 NA ATOM 30 C LIG 1 -1.614 1.618 -1.102 0.00 0.00 +0.106 C BRANCH 29 31 ATOM 31 C LIG 1 -2.962 -0.472 -0.892 0.00 0.00 +0.057 C ATOM 32 C LIG 1 -2.568 -1.558 -1.922 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -3.745 -2.107 -2.736 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -5.061 -2.002 -1.982 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.394 -0.551 -1.635 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.155 0.332 -1.442 0.00 0.00 +0.019 C ENDBRANCH 29 31 ENDBRANCH 21 29 ENDBRANCH 1 21 BRANCH 6 37 ATOM 37 O LIG 1 5.543 -2.582 -0.228 0.00 0.00 -0.410 OA BRANCH 37 38 ATOM 38 C LIG 1 6.494 -3.509 0.205 0.00 0.00 +0.151 A ATOM 39 C LIG 1 6.862 -3.579 1.552 0.00 0.00 +0.083 A ATOM 40 CL LIG 1 6.145 -2.551 2.737 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 7.841 -4.490 1.948 0.00 0.00 +0.024 A ATOM 42 C LIG 1 8.452 -5.315 0.999 0.00 0.00 +0.002 A ATOM 43 C LIG 1 8.091 -5.225 -0.348 0.00 0.00 +0.004 A ATOM 44 C LIG 1 7.114 -4.316 -0.751 0.00 0.00 +0.048 A ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9