REMARK Name = BDB004420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 0.229 -0.090 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.578 -0.182 1.592 0.00 0.00 -0.310 N ATOM 3 H LIG 1 2.702 -1.062 1.113 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.461 0.557 1.277 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.000 1.431 2.010 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.137 -0.086 2.921 0.00 0.00 +0.139 C BRANCH 6 10 ATOM 7 C LIG 1 6.410 -2.870 3.325 0.00 0.00 +0.014 A ATOM 8 C LIG 1 5.099 -3.279 3.585 0.00 0.00 +0.011 A ATOM 9 C LIG 1 4.043 -2.372 3.469 0.00 0.00 +0.006 A ATOM 10 C LIG 1 4.285 -1.045 3.085 0.00 0.00 -0.030 A ATOM 11 C LIG 1 5.599 -0.646 2.798 0.00 0.00 +0.006 A ATOM 12 C LIG 1 6.657 -1.551 2.924 0.00 0.00 +0.011 A BRANCH 7 15 ATOM 13 N LIG 1 7.272 -5.117 3.416 0.00 0.00 -0.285 NA ATOM 14 H LIG 1 8.144 -5.649 3.485 0.00 0.00 +0.188 HD ATOM 15 C LIG 1 7.529 -3.850 3.458 0.00 0.00 +0.116 C BRANCH 15 16 ATOM 16 N LIG 1 8.814 -3.419 3.634 0.00 0.00 -0.343 N ATOM 17 H LIG 1 8.914 -2.523 4.098 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 9.456 -4.104 4.016 0.00 0.00 +0.144 HD ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -0.566 0.652 -0.034 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -0.783 1.214 0.790 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -1.559 -0.143 -0.562 0.00 0.00 +0.232 C ATOM 22 O LIG 1 -1.343 -1.060 -1.353 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.977 0.200 -0.081 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 N LIG 1 -3.694 -1.055 0.265 0.00 0.00 -0.182 NA ATOM 25 H LIG 1 -3.615 -1.766 -0.472 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 S LIG 1 -3.267 -1.785 1.737 0.00 0.00 +0.034 S ATOM 27 O LIG 1 -1.933 -1.333 2.073 0.00 0.00 -0.158 OA ATOM 28 O LIG 1 -3.583 -3.185 1.557 0.00 0.00 -0.158 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.473 -1.043 2.846 0.00 0.00 +0.220 C BRANCH 29 30 ATOM 30 C LIG 1 -4.231 -1.549 4.244 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -3.392 -0.845 5.121 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.158 -1.323 6.410 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.752 -2.508 6.835 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.584 -3.220 5.971 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.822 -2.744 4.681 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -3.760 0.995 -1.135 0.00 0.00 +0.030 C BRANCH 36 37 ATOM 37 C LIG 1 -4.065 0.238 -2.434 0.00 0.00 +0.007 C BRANCH 37 38 ATOM 38 C LIG 1 -4.880 1.102 -3.401 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 -5.218 0.350 -4.666 0.00 0.00 -0.044 A ATOM 40 C LIG 1 -4.329 0.344 -5.745 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -4.646 -0.371 -6.901 0.00 0.00 +0.133 A ATOM 42 N LIG 1 -5.827 -1.085 -7.008 0.00 0.00 -0.147 N ATOM 43 O LIG 1 -6.106 -1.726 -8.066 0.00 0.00 -0.164 OA ATOM 44 C LIG 1 -6.696 -1.082 -5.932 0.00 0.00 +0.133 A ATOM 45 C LIG 1 -6.407 -0.377 -4.763 0.00 0.00 +0.025 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 46 ATOM 46 C LIG 1 1.595 0.870 -1.254 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 1.612 2.406 -1.212 0.00 0.00 +0.006 C BRANCH 47 48 ATOM 48 C LIG 1 2.265 3.043 -2.454 0.00 0.00 -0.009 C ATOM 49 C LIG 1 2.078 4.569 -2.421 0.00 0.00 +0.018 C ATOM 50 C LIG 1 2.792 5.251 -3.586 0.00 0.00 +0.081 C ATOM 51 N LIG 1 4.214 4.914 -3.609 0.00 0.00 -0.316 NA ATOM 52 H LIG 1 4.657 5.381 -4.401 0.00 0.00 +0.122 HD ATOM 53 C LIG 1 4.418 3.470 -3.727 0.00 0.00 +0.081 C ATOM 54 C LIG 1 3.763 2.714 -2.568 0.00 0.00 +0.018 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18