REMARK Name = BDB017540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.341 -1.035 1.916 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.059 -1.246 0.549 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.181 -0.793 0.025 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.428 -0.987 -1.355 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.500 -1.607 -2.192 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.702 -2.059 -1.671 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.120 -0.177 0.899 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.797 0.027 2.248 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.975 -1.884 -0.315 0.00 0.00 +0.012 A ATOM 10 C LIG 1 0.414 -0.425 2.760 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 2.523 -1.492 2.451 0.00 0.00 -0.472 OA BRANCH 11 12 ATOM 12 C LIG 1 3.422 -0.422 2.795 0.00 0.00 +0.311 C BRANCH 12 16 ATOM 13 C LIG 1 6.665 -0.417 -0.107 0.00 0.00 +0.033 A ATOM 14 C LIG 1 5.814 0.680 0.014 0.00 0.00 +0.024 A ATOM 15 C LIG 1 4.775 0.677 0.953 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.569 -0.425 1.794 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.420 -1.531 1.662 0.00 0.00 +0.009 A ATOM 18 C LIG 1 6.458 -1.524 0.725 0.00 0.00 +0.024 A BRANCH 13 21 ATOM 19 C LIG 1 9.326 0.037 -2.748 0.00 0.00 +0.109 C ATOM 20 C LIG 1 8.131 0.470 -1.935 0.00 0.00 +0.214 C ATOM 21 N LIG 1 7.736 -0.490 -1.022 0.00 0.00 -0.286 N ATOM 22 H LIG 1 8.273 -1.348 -1.000 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 7.605 1.560 -2.136 0.00 0.00 -0.276 OA ENDBRANCH 13 21 ENDBRANCH 12 16 BRANCH 12 24 ATOM 24 C LIG 1 3.895 -0.598 4.246 0.00 0.00 +0.351 C ATOM 25 O LIG 1 5.041 -0.641 4.668 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 2.870 -0.669 5.131 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 3.317 -0.799 5.994 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 12 24 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 -2.342 0.389 0.346 0.00 0.00 -0.192 N BRANCH 28 29 ATOM 29 S LIG 1 -3.776 0.045 1.232 0.00 0.00 +0.076 S ATOM 30 O LIG 1 -3.758 -1.337 1.665 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -3.894 1.095 2.227 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.098 0.212 0.015 0.00 0.00 +0.115 A ATOM 33 C LIG 1 -5.238 -0.792 -0.978 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.365 -2.016 -1.074 0.00 0.00 +0.046 C ATOM 35 C LIG 1 -6.281 -0.685 -1.917 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -7.165 0.392 -1.905 0.00 0.00 -0.050 A ATOM 37 C LIG 1 -8.280 0.472 -2.906 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -7.034 1.360 -0.909 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -6.014 1.293 0.061 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -6.001 2.389 1.092 0.00 0.00 +0.046 C ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -2.192 1.802 -0.105 0.00 0.00 +0.251 C BRANCH 41 42 ATOM 42 C LIG 1 -2.906 2.096 -1.407 0.00 0.00 +0.324 C ATOM 43 O LIG 1 -3.026 1.305 -2.331 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 -3.369 3.368 -1.500 0.00 0.00 -0.479 OA ATOM 45 H LIG 1 -3.215 3.934 -0.720 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 7 28 TORSDOF 12