REMARK Name = BDB020293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 0.284 -0.012 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.487 -0.465 -0.021 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.471 -0.481 -1.130 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.342 -1.752 -1.172 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.800 -2.184 0.151 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -4.989 -2.877 0.348 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -5.275 -3.439 1.400 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.758 -2.276 1.168 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.950 -0.982 1.276 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.395 0.315 1.008 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -3.336 0.799 -1.101 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -4.406 0.793 -0.239 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -4.538 0.005 0.383 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.021 1.794 -1.755 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.131 2.001 0.087 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.616 2.494 1.401 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -5.411 2.066 2.858 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.290 2.951 3.800 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -3.319 3.546 3.027 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.507 3.284 1.640 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 0.126 1.084 -1.280 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 1.272 0.442 -1.964 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 1.369 0.855 -2.891 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 2.562 0.486 -1.271 0.00 0.00 +0.054 C ATOM 25 C LIG 1 3.135 -0.939 -1.169 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.665 -0.978 -0.996 0.00 0.00 +0.010 C ATOM 27 C LIG 1 5.256 0.315 -0.391 0.00 0.00 -0.015 C ATOM 28 C LIG 1 6.791 0.223 -0.259 0.00 0.00 +0.091 C ATOM 29 N LIG 1 6.994 -0.349 1.075 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 6.057 0.388 1.924 0.00 0.00 +0.085 C ATOM 31 C LIG 1 4.793 0.479 1.078 0.00 0.00 +0.023 C ATOM 32 C LIG 1 4.881 1.523 -1.282 0.00 0.00 +0.010 C ATOM 33 C LIG 1 3.554 1.371 -2.032 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 8.374 -0.199 1.552 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 9.372 -1.017 0.759 0.00 0.00 -0.033 A ATOM 36 C LIG 1 10.371 -0.388 -0.001 0.00 0.00 +0.005 A ATOM 37 C LIG 1 11.294 -1.145 -0.726 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.229 -2.536 -0.698 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.243 -3.172 0.054 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.319 -2.417 0.779 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 0.169 2.613 -1.042 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 1.106 3.179 0.030 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 0.853 4.666 0.319 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 1.076 5.622 -0.856 0.00 0.00 +0.077 C BRANCH 44 45 ATOM 45 N LIG 1 2.446 5.577 -1.350 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 2.569 6.281 -2.080 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 2.622 4.679 -1.794 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 48 ATOM 48 O LIG 1 -5.816 -2.830 -0.768 0.00 0.00 -0.410 OA BRANCH 48 49 ATOM 49 C LIG 1 -7.101 -3.331 -0.528 0.00 0.00 +0.152 A ATOM 50 C LIG 1 -8.112 -2.506 -0.011 0.00 0.00 +0.091 A ATOM 51 CL LIG 1 -7.727 -0.855 0.365 0.00 0.00 -0.079 Cl ATOM 52 C LIG 1 -9.423 -3.015 0.176 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -9.673 -4.366 -0.183 0.00 0.00 -0.016 A ATOM 54 C LIG 1 -10.959 -4.908 -0.014 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -12.001 -4.140 0.500 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -11.775 -2.817 0.856 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -8.641 -5.162 -0.711 0.00 0.00 +0.012 A ATOM 58 C LIG 1 -10.505 -2.261 0.695 0.00 0.00 +0.010 A ATOM 59 C LIG 1 -7.359 -4.648 -0.892 0.00 0.00 +0.048 A ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 15