REMARK Name = BDB019503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.650 2.854 -2.313 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.289 1.622 -1.799 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.454 0.827 -1.796 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.333 -0.517 -1.358 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.088 -0.989 -0.889 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.056 -0.188 -0.872 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.499 1.679 -2.264 0.00 0.00 +0.145 A ATOM 8 C LIG 1 0.951 1.130 -1.343 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.984 2.903 -2.592 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.345 -0.711 -0.392 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.468 -1.377 0.827 0.00 0.00 +0.119 A ATOM 12 N LIG 1 3.626 -1.873 1.329 0.00 0.00 -0.259 NA ATOM 13 C LIG 1 4.744 -1.716 0.584 0.00 0.00 +0.041 A ATOM 14 C LIG 1 4.732 -1.064 -0.644 0.00 0.00 +0.024 A ATOM 15 C LIG 1 3.525 -0.562 -1.131 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 C LIG 1 6.031 -2.255 1.155 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 6.769 -1.188 1.970 0.00 0.00 +0.009 C BRANCH 17 18 ATOM 18 C LIG 1 8.144 -1.655 2.484 0.00 0.00 -0.017 C ATOM 19 C LIG 1 8.880 -0.481 3.134 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.031 -2.809 3.481 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 21 ATOM 21 C LIG 1 -2.450 -1.495 -1.360 0.00 0.00 +0.245 C ATOM 22 N LIG 1 -3.417 -1.337 -2.323 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -3.267 -0.662 -3.066 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.454 -2.411 -0.546 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.513 -2.271 -2.492 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -5.418 -2.358 -1.302 0.00 0.00 +0.075 A ATOM 27 C LIG 1 -5.823 -1.104 -0.599 0.00 0.00 +0.257 A ATOM 28 O LIG 1 -5.455 0.009 -0.970 0.00 0.00 -0.267 OA ATOM 29 N LIG 1 -6.644 -1.241 0.494 0.00 0.00 -0.326 N ATOM 30 H LIG 1 -6.889 -0.377 0.963 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -7.087 -2.442 0.993 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -7.926 -2.403 2.231 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -6.736 -3.571 0.363 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -5.919 -3.517 -0.830 0.00 0.00 +0.132 A BRANCH 34 35 ATOM 35 O LIG 1 -5.619 -4.739 -1.396 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 -6.693 -5.220 -2.205 0.00 0.00 +0.277 C ENDBRANCH 34 35 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 37 ATOM 37 S LIG 1 0.356 4.231 -2.351 0.00 0.00 +0.061 S ATOM 38 O LIG 1 1.629 3.756 -2.862 0.00 0.00 -0.152 OA ATOM 39 O LIG 1 -0.400 5.251 -3.053 0.00 0.00 -0.152 OA BRANCH 37 40 ATOM 40 C LIG 1 0.597 4.842 -0.652 0.00 0.00 +0.112 C ATOM 41 C LIG 1 1.668 5.910 -0.567 0.00 0.00 +0.034 C ATOM 42 C LIG 1 1.932 4.530 -0.018 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 C LIG 1 -0.693 4.916 0.107 0.00 0.00 +0.058 C BRANCH 43 45 ATOM 44 C LIG 1 -0.841 4.811 2.618 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -0.641 5.508 1.492 0.00 0.00 -0.032 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 1 37 BRANCH 7 46 ATOM 46 O LIG 1 -3.810 1.446 -2.411 0.00 0.00 -0.505 OA ATOM 47 H LIG 1 -4.156 0.766 -1.785 0.00 0.00 +0.292 HD ENDBRANCH 7 46 TORSDOF 13