REMARK Name = BDB060166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.559 -0.625 -0.339 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.173 -0.888 -0.078 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.535 -2.018 -0.461 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.890 -2.120 -0.132 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.533 -1.089 0.565 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.827 0.061 0.931 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.484 0.148 0.595 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.490 1.224 0.909 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.595 0.857 -0.084 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.492 -1.414 0.557 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 2.525 -4.932 -1.010 0.00 0.00 +0.120 A ATOM 12 C LIG 1 2.596 -3.543 -0.866 0.00 0.00 +0.051 A ATOM 13 C LIG 1 2.389 -2.925 0.381 0.00 0.00 -0.015 A ATOM 14 C LIG 1 2.107 -3.738 1.488 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.033 -5.124 1.349 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.241 -5.721 0.104 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 2.797 -6.793 -2.463 0.00 0.00 +0.277 C ATOM 18 O LIG 1 2.740 -5.384 -2.282 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 3.968 -0.981 0.303 0.00 0.00 +0.257 C ATOM 20 N LIG 1 4.236 -0.616 -1.031 0.00 0.00 -0.184 N ATOM 21 H LIG 1 3.450 -0.606 -1.682 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 4.811 -0.945 1.191 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 5.645 0.017 -1.609 0.00 0.00 +0.074 S ATOM 24 O LIG 1 5.391 0.344 -2.997 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 6.751 -0.835 -1.236 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 5.766 1.550 -0.720 0.00 0.00 +0.109 A ATOM 27 C LIG 1 5.093 2.678 -1.204 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.174 3.891 -0.508 0.00 0.00 -0.049 A ATOM 29 C LIG 1 4.481 5.114 -1.032 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.962 3.962 0.648 0.00 0.00 +0.003 A ATOM 31 C LIG 1 6.645 2.836 1.117 0.00 0.00 +0.002 A ATOM 32 C LIG 1 6.551 1.626 0.431 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 -2.462 1.141 1.622 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 -3.144 2.405 0.690 0.00 0.00 +0.076 S ATOM 35 O LIG 1 -2.180 2.818 -0.310 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -3.654 3.407 1.603 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.558 1.639 -0.160 0.00 0.00 +0.115 A ATOM 38 C LIG 1 -5.851 1.659 0.429 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -6.217 2.393 1.694 0.00 0.00 +0.046 C ATOM 40 C LIG 1 -6.916 1.015 -0.234 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -6.745 0.398 -1.471 0.00 0.00 -0.050 A ATOM 42 C LIG 1 -7.891 -0.304 -2.140 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -5.486 0.428 -2.066 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -4.387 1.055 -1.446 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -3.119 1.111 -2.262 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 -3.099 0.802 2.913 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 -3.041 1.911 3.936 0.00 0.00 +0.324 C ATOM 48 O LIG 1 -3.909 2.160 4.760 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 -1.877 2.594 3.942 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -2.026 3.315 4.589 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12