REMARK Name = BDB050859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.041 2.480 -1.162 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.635 0.822 -0.352 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.067 0.952 0.485 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.235 1.546 -1.461 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.687 1.357 -2.586 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.690 -0.188 -0.389 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.224 -1.458 -1.149 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.039 -2.257 -0.551 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -0.206 -2.910 -1.676 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.893 -4.132 -2.271 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.298 -5.164 -1.213 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.987 -4.718 0.211 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.511 -3.310 0.479 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.279 -0.481 1.015 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.281 -0.750 2.018 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.409 -0.498 1.674 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.219 0.623 1.569 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.757 0.133 2.810 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.989 -0.242 3.287 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.541 1.979 1.840 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.675 3.378 1.808 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.420 2.999 2.595 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.595 4.253 2.903 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.161 1.633 -1.187 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.535 1.367 -2.089 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.472 0.844 -0.110 0.00 0.00 +0.219 C ATOM 27 O LIG 1 0.862 0.844 0.953 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.583 -0.101 -0.334 0.00 0.00 +0.109 C ATOM 29 C LIG 1 3.668 -0.167 0.711 0.00 0.00 +0.151 C ATOM 30 C LIG 1 3.977 0.406 -0.652 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 4.842 -0.282 -1.680 0.00 0.00 -0.042 A ATOM 32 C LIG 1 4.318 -0.806 -2.875 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.140 -1.416 -3.827 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.510 -1.513 -3.607 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.058 -0.999 -2.436 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.232 -0.382 -1.492 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 4.229 -1.845 1.084 0.00 0.00 -0.025 S ATOM 38 O LIG 1 3.777 -2.732 0.030 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 5.639 -1.722 1.406 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 3.374 -2.324 2.584 0.00 0.00 +0.125 C ATOM 41 C LIG 1 3.728 -1.426 3.764 0.00 0.00 +0.031 C ATOM 42 C LIG 1 1.865 -2.398 2.381 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.051 3.616 -2.184 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 -0.938 4.717 -1.943 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -2.017 4.497 -1.102 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 -2.763 5.578 -1.038 0.00 0.00 +0.156 A ATOM 47 S LIG 1 -2.212 6.926 -1.942 0.00 0.00 -0.084 S ATOM 48 C LIG 1 -0.879 5.992 -2.480 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17