REMARK Name = BDB039543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.505 -0.334 -0.877 0.00 0.00 -0.281 N ATOM 2 C LIG 1 5.101 0.904 -0.407 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.785 1.875 -0.156 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.649 0.832 -0.211 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.770 1.827 0.202 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.417 1.495 0.331 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.008 0.192 0.033 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.345 -0.447 0.153 0.00 0.00 +0.098 C ATOM 9 C LIG 1 -1.521 0.344 -0.419 0.00 0.00 +0.274 C ATOM 10 F LIG 1 -1.582 1.579 0.154 0.00 0.00 -0.203 F ATOM 11 F LIG 1 -1.361 0.554 -1.751 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -2.858 -0.377 -0.172 0.00 0.00 +0.161 C ATOM 13 N LIG 1 -3.091 -0.711 1.251 0.00 0.00 -0.293 NA ATOM 14 C LIG 1 -1.987 -1.494 1.817 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -0.632 -0.798 1.628 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -0.051 -1.705 -0.697 0.00 0.00 +0.246 C ATOM 17 O LIG 1 1.367 -2.000 -0.618 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 1.921 -0.774 -0.384 0.00 0.00 +0.130 A ATOM 19 C LIG 1 3.248 -0.468 -0.501 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.413 -1.301 -0.887 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 10.012 1.810 -0.075 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 9.080 1.077 -0.401 0.00 0.00 +0.219 C ATOM 23 N LIG 1 8.670 0.066 0.427 0.00 0.00 -0.255 N ATOM 24 H LIG 1 9.134 0.028 1.324 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 7.627 -0.807 0.256 0.00 0.00 +0.240 C ATOM 26 O LIG 1 7.285 -1.562 1.168 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.886 -0.756 -1.080 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.651 -0.008 -2.170 0.00 0.00 +0.041 C ATOM 29 C LIG 1 8.334 1.262 -1.698 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 -4.375 -1.404 1.453 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -5.582 -0.531 1.169 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -6.563 -0.955 0.256 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -7.653 -0.133 0.036 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -8.833 -0.323 -0.870 0.00 0.00 +0.133 C ATOM 35 C LIG 1 -9.641 0.957 -0.621 0.00 0.00 +0.222 C ATOM 36 N LIG 1 -8.945 1.715 0.312 0.00 0.00 -0.285 N ATOM 37 H LIG 1 -9.273 2.610 0.644 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -10.701 1.261 -1.142 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 -7.777 1.083 0.704 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -6.840 1.530 1.608 0.00 0.00 +0.024 A ATOM 41 C LIG 1 -5.734 0.708 1.841 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 3