REMARK Name = BDB045111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.779 0.777 0.547 0.00 0.00 +0.166 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -1.236 -5.086 -0.297 0.00 0.00 +0.105 C ATOM 3 N LIG 1 0.000 -4.360 -0.577 0.00 0.00 -0.302 NA ATOM 4 C LIG 1 0.719 -3.997 0.661 0.00 0.00 +0.103 C ATOM 5 C LIG 1 0.067 -2.870 1.484 0.00 0.00 +0.123 C ATOM 6 N LIG 1 -0.281 -1.694 0.677 0.00 0.00 -0.298 N ATOM 7 C LIG 1 -0.396 -0.481 1.346 0.00 0.00 +0.235 C ATOM 8 O LIG 1 -0.174 -0.380 2.559 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -0.920 -1.989 -0.611 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -0.238 -3.143 -1.372 0.00 0.00 +0.103 C ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 N LIG 1 -0.119 1.935 1.214 0.00 0.00 -0.178 NA ATOM 12 H LIG 1 -0.132 1.885 2.237 0.00 0.00 +0.149 HD BRANCH 11 13 ATOM 13 S LIG 1 1.358 2.462 0.615 0.00 0.00 +0.059 S ATOM 14 O LIG 1 1.194 2.726 -0.798 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 1.849 3.473 1.525 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 2.403 1.036 0.783 0.00 0.00 +0.106 A ATOM 17 C LIG 1 2.714 0.264 -0.341 0.00 0.00 +0.037 A ATOM 18 C LIG 1 3.512 -0.881 -0.207 0.00 0.00 -0.016 A ATOM 19 C LIG 1 4.011 -1.236 1.070 0.00 0.00 -0.018 A ATOM 20 C LIG 1 4.801 -2.388 1.201 0.00 0.00 +0.008 A ATOM 21 C LIG 1 5.095 -3.181 0.091 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.607 -2.831 -1.164 0.00 0.00 +0.001 A ATOM 23 C LIG 1 3.708 -0.430 2.180 0.00 0.00 +0.010 A ATOM 24 C LIG 1 3.822 -1.687 -1.314 0.00 0.00 +0.008 A ATOM 25 C LIG 1 2.911 0.707 2.039 0.00 0.00 +0.029 A ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -2.304 0.947 0.591 0.00 0.00 +0.065 C BRANCH 26 27 ATOM 27 C LIG 1 -2.800 1.992 -0.381 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -2.975 3.318 0.041 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.393 4.302 -0.862 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -3.653 3.961 -2.193 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -3.486 2.642 -2.618 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.058 1.663 -1.718 0.00 0.00 +0.004 A BRANCH 29 33 ATOM 33 C LIG 1 -3.554 5.708 -0.394 0.00 0.00 +0.116 C ATOM 34 N LIG 1 -3.819 5.940 0.850 0.00 0.00 -0.285 NA ATOM 35 H LIG 1 -3.925 6.944 1.000 0.00 0.00 +0.188 HD BRANCH 33 36 ATOM 36 N LIG 1 -3.405 6.747 -1.270 0.00 0.00 -0.343 N ATOM 37 H LIG 1 -3.179 7.636 -0.841 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -2.785 6.556 -2.052 0.00 0.00 +0.144 HD ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8