REMARK Name = BDB050963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 -0.594 -2.064 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.938 -0.518 -0.964 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -3.301 -0.290 -1.882 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.614 -0.881 -0.821 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.165 -1.361 0.220 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.940 -0.677 0.091 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -4.729 0.644 0.249 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -4.009 1.835 0.924 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.753 2.324 0.200 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.274 3.668 0.759 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.581 3.857 2.246 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.636 2.525 2.986 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.713 1.590 2.416 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.908 -1.824 -0.268 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 -5.162 -1.855 -1.696 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -5.423 -2.778 -1.907 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 -4.383 -3.450 0.314 0.00 0.00 +0.362 P ATOM 18 O LIG 1 -4.325 -3.628 1.799 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.034 -3.805 -0.494 0.00 0.00 -0.309 OA ATOM 20 C LIG 1 -2.102 -4.636 0.174 0.00 0.00 +0.204 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 -6.658 -4.698 0.255 0.00 0.00 +0.204 C ATOM 22 O LIG 1 -5.439 -4.442 -0.415 0.00 0.00 -0.309 OA ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 0.668 -0.632 -1.690 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.030 -1.559 -1.490 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.261 0.444 -1.064 0.00 0.00 +0.234 C ATOM 26 O LIG 1 0.722 1.547 -0.972 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.628 0.134 -0.426 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 3.336 1.402 -0.244 0.00 0.00 -0.288 N ATOM 29 H LIG 1 2.744 2.129 0.133 0.00 0.00 +0.151 HD ATOM 30 C LIG 1 4.182 1.856 -1.222 0.00 0.00 +0.303 C ATOM 31 N LIG 1 4.798 3.061 -0.933 0.00 0.00 -0.281 N ATOM 32 C LIG 1 4.737 3.730 0.374 0.00 0.00 +0.137 C ATOM 33 C LIG 1 5.459 5.081 0.355 0.00 0.00 +0.179 C ATOM 34 O LIG 1 6.833 4.986 -0.044 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 7.090 3.949 -1.007 0.00 0.00 +0.179 C ATOM 36 C LIG 1 5.856 3.547 -1.824 0.00 0.00 +0.137 C ATOM 37 O LIG 1 4.401 1.221 -2.250 0.00 0.00 -0.253 OA ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 2.396 -0.578 0.914 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.670 -1.127 1.516 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.307 -0.462 2.571 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.489 -0.968 3.117 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.047 -2.139 2.610 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.421 -2.810 1.559 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.239 -2.308 1.014 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -1.065 -1.557 -3.216 0.00 0.00 +0.100 C BRANCH 45 46 ATOM 46 S LIG 1 -0.354 -3.233 -2.986 0.00 0.00 -0.162 S ATOM 47 C LIG 1 -1.308 -4.121 -4.242 0.00 0.00 +0.084 C ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16