REMARK Name = BDB050572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.257 0.572 -2.223 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.759 -0.091 -3.511 0.00 0.00 +0.018 C ATOM 3 C LIG 1 1.734 0.076 -4.693 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.882 0.445 -5.908 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.547 0.131 -5.504 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.567 0.478 -4.025 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.276 0.312 -1.067 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.540 1.371 -0.732 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.793 2.016 -1.470 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.237 -0.768 -0.480 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -1.492 1.205 0.356 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.740 0.471 -0.163 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -3.271 -0.422 0.740 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -2.759 -0.634 1.588 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.232 0.704 -1.266 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.420 -1.257 0.438 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -4.233 -2.598 1.123 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -4.935 -2.933 2.297 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -4.696 -4.173 2.911 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -3.759 -5.061 2.385 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.053 -4.725 1.234 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.982 -2.018 2.882 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -5.883 -0.581 2.379 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -3.286 -3.501 0.609 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -5.716 -0.554 0.862 0.00 0.00 +0.027 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -1.917 2.541 0.974 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -0.736 3.293 1.595 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -1.155 4.547 2.372 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -1.968 4.282 3.641 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -1.251 3.417 4.574 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -0.385 3.877 4.858 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -1.804 3.316 5.426 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 3.563 0.756 -1.331 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.523 -0.019 -1.785 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.453 -0.965 -1.413 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 3.594 1.982 -1.446 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.725 -0.019 -0.680 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 6.479 -0.208 -2.415 0.00 0.00 +0.213 C ATOM 39 N LIG 1 5.949 0.463 -1.333 0.00 0.00 -0.304 N ATOM 40 H LIG 1 6.073 1.471 -1.330 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.084 -1.306 -2.788 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 8.274 -0.237 -4.186 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.603 0.559 -3.083 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 4.769 0.285 0.820 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 C LIG 1 3.532 -0.177 1.526 0.00 0.00 +0.082 A ATOM 46 S LIG 1 2.649 0.906 2.521 0.00 0.00 -0.072 S ATOM 47 C LIG 1 1.476 -0.319 2.819 0.00 0.00 +0.041 A ATOM 48 C LIG 1 1.862 -1.486 2.155 0.00 0.00 +0.079 A ATOM 49 C LIG 1 1.034 -2.623 2.249 0.00 0.00 +0.030 A ATOM 50 C LIG 1 -0.161 -2.556 2.975 0.00 0.00 +0.022 A ATOM 51 C LIG 1 -0.523 -1.377 3.618 0.00 0.00 +0.042 A ATOM 52 CL LIG 1 -2.024 -1.296 4.458 0.00 0.00 -0.084 Cl ATOM 53 C LIG 1 0.292 -0.244 3.571 0.00 0.00 +0.037 A ATOM 54 N LIG 1 3.046 -1.395 1.435 0.00 0.00 -0.244 NA ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16