REMARK Name = BDB000494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.958 -1.094 -0.293 0.00 0.00 -0.005 A ATOM 2 C LIG 1 1.109 -0.347 0.542 0.00 0.00 +0.124 A ATOM 3 C LIG 1 1.656 0.647 1.351 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.036 0.887 1.348 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.909 0.145 0.539 0.00 0.00 +0.008 A ATOM 6 C LIG 1 3.347 -0.847 -0.279 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.356 0.450 0.588 0.00 0.00 +0.109 A ATOM 8 S LIG 1 6.518 -0.448 -0.316 0.00 0.00 -0.062 S ATOM 9 C LIG 1 7.773 0.553 0.281 0.00 0.00 +0.097 A ATOM 10 C LIG 1 7.255 1.459 1.186 0.00 0.00 +0.058 A ATOM 11 C LIG 1 8.018 2.451 1.988 0.00 0.00 +0.067 C ATOM 12 N LIG 1 5.876 1.415 1.325 0.00 0.00 -0.243 NA BRANCH 9 13 ATOM 13 C LIG 1 9.162 0.321 -0.059 0.00 0.00 +0.255 C ATOM 14 N LIG 1 9.522 0.261 -1.412 0.00 0.00 -0.303 N ATOM 15 C LIG 1 10.870 -0.162 -1.750 0.00 0.00 +0.132 C ATOM 16 C LIG 1 8.739 0.832 -2.498 0.00 0.00 +0.132 C ATOM 17 O LIG 1 10.013 0.189 0.822 0.00 0.00 -0.269 OA ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 18 ATOM 18 C LIG 1 1.420 -2.190 -1.189 0.00 0.00 +0.038 C BRANCH 18 20 ATOM 19 C LIG 1 0.745 -4.612 -1.348 0.00 0.00 +0.004 C ATOM 20 C LIG 1 1.280 -3.516 -0.440 0.00 0.00 +0.001 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 O LIG 1 -0.221 -0.658 0.469 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.121 -0.112 1.436 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 C LIG 1 -1.726 1.190 0.915 0.00 0.00 +0.082 C BRANCH 23 24 ATOM 24 C LIG 1 -2.642 1.848 1.941 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 O LIG 1 -3.665 0.963 2.393 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.816 0.853 1.664 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -5.106 1.516 0.471 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -6.328 1.274 -0.144 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -6.850 1.899 -1.401 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -7.978 0.926 -1.764 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -8.518 0.364 -0.429 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -7.268 0.397 0.411 0.00 0.00 -0.040 A ATOM 33 C LIG 1 -6.997 -0.255 1.601 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.763 -0.026 2.218 0.00 0.00 +0.046 A BRANCH 31 35 ATOM 35 C LIG 1 -9.151 -1.014 -0.578 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -10.429 -0.923 -1.369 0.00 0.00 +0.305 C ATOM 37 O LIG 1 -10.498 -1.094 -2.576 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -11.505 -0.600 -0.620 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -11.316 -0.488 0.331 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13