REMARK Name = BDB051684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.773 -4.588 -0.188 0.00 0.00 +0.034 A ATOM 2 N LIG 1 0.764 -3.383 0.500 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.390 -2.669 0.201 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -1.146 -3.446 -0.677 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.397 -2.947 -1.104 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.830 -1.677 -0.692 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -2.047 -0.892 0.151 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -0.826 -1.397 0.628 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.399 -4.631 -0.926 0.00 0.00 +0.036 A ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -2.399 0.409 0.574 0.00 0.00 -0.285 N ATOM 11 H LIG 1 -1.731 0.859 1.188 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.509 1.156 0.191 0.00 0.00 +0.225 C ATOM 13 O LIG 1 -4.351 0.808 -0.633 0.00 0.00 -0.275 OA BRANCH 12 14 ATOM 14 C LIG 1 -3.539 2.545 0.860 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 -4.940 2.952 1.310 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -5.223 3.099 2.679 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.500 3.469 3.108 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.513 3.695 2.176 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.249 3.551 0.814 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.973 3.185 0.383 0.00 0.00 +0.004 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 C LIG 1 -2.875 3.558 -0.097 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -2.549 4.887 0.581 0.00 0.00 +0.005 C ENDBRANCH 14 21 ENDBRANCH 12 14 ENDBRANCH 7 10 BRANCH 9 23 ATOM 23 S LIG 1 -0.900 -5.942 -1.979 0.00 0.00 -0.126 S ATOM 24 C LIG 1 -0.887 -5.102 -3.582 0.00 0.00 +0.090 C ENDBRANCH 9 23 BRANCH 1 25 ATOM 25 C LIG 1 1.868 -5.614 -0.075 0.00 0.00 +0.054 C BRANCH 25 27 ATOM 26 C LIG 1 2.992 -5.165 -2.327 0.00 0.00 +0.004 C ATOM 27 C LIG 1 3.154 -5.235 -0.813 0.00 0.00 +0.003 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 28 ATOM 28 C LIG 1 1.766 -2.932 1.470 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 2.473 -1.646 1.088 0.00 0.00 -0.028 A ATOM 30 C LIG 1 2.934 -0.798 2.109 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.591 0.395 1.802 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.805 0.774 0.469 0.00 0.00 -0.017 A ATOM 33 C LIG 1 3.383 -0.089 -0.549 0.00 0.00 +0.009 A ATOM 34 C LIG 1 2.735 -1.292 -0.245 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 4.491 2.033 0.155 0.00 0.00 -0.004 A ATOM 36 C LIG 1 3.812 3.248 -0.082 0.00 0.00 +0.067 A ATOM 37 C LIG 1 4.537 4.417 -0.384 0.00 0.00 +0.015 A ATOM 38 C LIG 1 5.931 4.390 -0.446 0.00 0.00 +0.001 A ATOM 39 C LIG 1 6.612 3.193 -0.224 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.900 2.026 0.069 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 2.326 3.341 0.011 0.00 0.00 +0.337 C ATOM 42 O LIG 1 1.607 2.804 0.830 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 1.806 4.151 -0.950 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 0.841 4.171 -0.746 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 12