REMARK Name = BDB034061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.648 -1.126 1.161 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.340 0.077 0.473 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.710 0.095 0.575 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.205 -0.656 1.044 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.712 0.960 -0.111 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.525 1.151 -0.010 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.771 1.368 0.875 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.478 2.518 0.596 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.004 3.235 0.058 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.091 0.579 1.765 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.631 2.973 1.376 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -6.158 3.388 2.786 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -5.850 4.542 3.072 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -5.992 2.378 3.690 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -5.788 1.448 3.318 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -5.508 2.629 4.542 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -7.839 2.018 1.404 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -8.729 1.990 0.143 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -8.001 1.482 -1.098 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -9.394 3.337 -0.141 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.894 0.852 -1.470 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -4.611 -0.492 -1.656 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -5.057 -0.688 -3.108 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -5.869 -1.969 -3.316 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.097 -3.161 -2.994 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.644 -3.992 -3.217 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.263 -3.203 -3.579 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 0.778 -1.069 0.851 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.257 -0.221 1.138 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.294 -1.719 -0.251 0.00 0.00 +0.234 C ATOM 31 O LIG 1 0.649 -2.514 -0.934 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.741 -1.329 -0.594 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 3.339 -2.446 -1.333 0.00 0.00 -0.304 N ATOM 34 H LIG 1 2.780 -2.796 -2.105 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.103 -3.387 -0.674 0.00 0.00 +0.214 C ATOM 36 O LIG 1 4.482 -3.253 0.482 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 4.449 -4.578 -1.552 0.00 0.00 +0.098 C BRANCH 37 38 ATOM 38 C LIG 1 5.249 -5.668 -0.822 0.00 0.00 -0.008 C ATOM 39 C LIG 1 4.362 -6.466 0.137 0.00 0.00 +0.008 C ATOM 40 C LIG 1 5.895 -6.616 -1.835 0.00 0.00 +0.008 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 2.719 -0.043 -1.426 0.00 0.00 +0.094 C BRANCH 41 42 ATOM 42 C LIG 1 3.993 0.722 -1.251 0.00 0.00 +0.082 A ATOM 43 S LIG 1 5.294 0.532 -2.352 0.00 0.00 -0.072 S ATOM 44 C LIG 1 6.228 1.656 -1.441 0.00 0.00 +0.039 A ATOM 45 C LIG 1 5.470 2.102 -0.358 0.00 0.00 +0.078 A ATOM 46 C LIG 1 6.041 3.036 0.526 0.00 0.00 +0.029 A ATOM 47 C LIG 1 7.345 3.497 0.309 0.00 0.00 +0.006 A ATOM 48 C LIG 1 8.102 3.044 -0.778 0.00 0.00 -0.044 A ATOM 49 C LIG 1 7.539 2.111 -1.668 0.00 0.00 +0.021 A ATOM 50 N LIG 1 4.198 1.563 -0.261 0.00 0.00 -0.244 NA BRANCH 48 51 ATOM 51 C LIG 1 9.521 3.536 -1.016 0.00 0.00 +0.013 C ATOM 52 C LIG 1 9.558 5.046 -1.267 0.00 0.00 +0.012 C ATOM 53 C LIG 1 10.450 3.152 0.139 0.00 0.00 +0.012 C ENDBRANCH 48 51 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 54 ATOM 54 C LIG 1 -0.908 -1.164 2.689 0.00 0.00 +0.015 C ATOM 55 C LIG 1 -0.360 -2.471 3.280 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 -0.758 0.149 4.884 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -0.340 0.071 3.421 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 1 54 TORSDOF 22