REMARK Name = BDB033920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.222 -1.774 1.664 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.211 -3.303 1.891 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.174 -4.117 0.587 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.065 -5.612 0.868 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -1.065 -5.881 1.699 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.928 -5.273 2.982 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.914 -3.757 2.837 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.831 -1.244 0.654 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.135 -1.322 1.087 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.239 -1.245 2.094 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.508 -0.816 -0.455 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.258 -0.740 0.349 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.232 0.788 0.631 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.954 1.587 -0.224 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -4.324 1.209 -1.085 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.668 1.245 1.628 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.955 3.038 -0.093 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -5.113 3.609 -0.870 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.903 4.269 -2.086 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -5.981 4.807 -2.789 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.279 4.674 -2.295 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.500 4.006 -1.093 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -3.669 4.462 -2.646 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -2.618 3.667 -2.093 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -6.423 3.475 -0.383 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -2.642 3.658 -0.574 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -3.364 -1.126 -1.136 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.082 -2.584 -1.518 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.731 -3.639 -0.620 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.485 -5.046 -1.174 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -3.849 -6.072 -0.207 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -4.738 -5.848 0.235 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -3.151 -6.087 0.545 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.327 -0.471 1.837 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.522 -1.346 1.142 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.607 -1.379 0.131 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.130 -0.172 3.015 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.473 0.140 1.014 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 5.822 0.507 1.734 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.472 0.638 1.955 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.133 1.044 2.822 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.287 -0.073 0.759 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 8.150 1.038 2.539 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.662 1.143 2.822 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 2.895 1.253 0.127 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 3.925 1.881 -0.761 0.00 0.00 +0.082 A ATOM 47 S LIG 1 4.412 1.107 -2.213 0.00 0.00 -0.072 S ATOM 48 C LIG 1 5.530 2.381 -2.516 0.00 0.00 +0.041 A ATOM 49 C LIG 1 5.426 3.328 -1.495 0.00 0.00 +0.079 A ATOM 50 C LIG 1 6.250 4.471 -1.541 0.00 0.00 +0.030 A ATOM 51 C LIG 1 7.154 4.633 -2.596 0.00 0.00 +0.022 A ATOM 52 C LIG 1 7.238 3.672 -3.598 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 8.359 3.891 -4.889 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 6.432 2.532 -3.582 0.00 0.00 +0.037 A ATOM 55 N LIG 1 4.495 3.041 -0.513 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16