REMARK Name = BDB045283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.536 -1.526 1.772 0.00 0.00 +0.114 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.801 -0.018 1.706 0.00 0.00 +0.040 C ATOM 3 C LIG 1 -2.009 0.310 0.812 0.00 0.00 +0.096 C ATOM 4 C LIG 1 -2.759 1.424 1.565 0.00 0.00 +0.101 C ATOM 5 N LIG 1 -1.854 1.835 2.643 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -2.372 2.242 3.421 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.177 0.601 3.046 0.00 0.00 +0.087 C BRANCH 3 8 ATOM 8 N LIG 1 -1.542 0.798 -0.487 0.00 0.00 -0.185 NA ATOM 9 H LIG 1 -0.935 1.615 -0.540 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 S LIG 1 -1.881 -0.016 -1.897 0.00 0.00 +0.059 S ATOM 11 O LIG 1 -1.261 0.725 -2.973 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.601 -1.418 -1.671 0.00 0.00 -0.153 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.636 0.199 -2.040 0.00 0.00 +0.106 A ATOM 14 C LIG 1 -4.486 -0.904 -1.921 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -5.875 -0.733 -2.023 0.00 0.00 -0.016 A ATOM 16 C LIG 1 -6.402 0.561 -2.251 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -7.793 0.726 -2.353 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -8.651 -0.369 -2.235 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -8.132 -1.642 -2.011 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.527 1.653 -2.378 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -6.752 -1.823 -1.906 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -4.146 1.476 -2.277 0.00 0.00 +0.029 A ENDBRANCH 10 13 ENDBRANCH 8 10 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 1.984 -1.694 2.034 0.00 0.00 +0.247 C ATOM 24 N LIG 1 0.679 -1.906 2.514 0.00 0.00 -0.295 N ATOM 25 O LIG 1 2.996 -2.042 2.639 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 26 C LIG 1 3.186 0.817 -0.483 0.00 0.00 +0.163 A ATOM 27 C LIG 1 2.769 0.229 -1.683 0.00 0.00 +0.162 A ATOM 28 C LIG 1 2.117 -1.008 -1.676 0.00 0.00 +0.050 A ATOM 29 C LIG 1 1.846 -1.641 -0.462 0.00 0.00 +0.017 A ATOM 30 C LIG 1 2.206 -1.021 0.739 0.00 0.00 +0.041 A ATOM 31 C LIG 1 2.889 0.202 0.733 0.00 0.00 +0.062 A BRANCH 27 32 ATOM 32 O LIG 1 3.098 0.833 -2.870 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 1.928 1.281 -3.556 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 26 34 ATOM 34 O LIG 1 3.816 2.033 -0.536 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 5.131 2.030 0.038 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 6.147 1.403 -0.917 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 7.559 1.432 -0.342 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 8.383 3.510 -1.160 0.00 0.00 +0.193 C ATOM 39 O LIG 1 7.998 2.752 -0.021 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 23 30 BRANCH 24 40 ATOM 40 C LIG 1 0.550 -2.837 3.659 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -0.433 -2.361 4.730 0.00 0.00 +0.028 C ATOM 42 C LIG 1 0.206 -4.249 3.176 0.00 0.00 +0.028 C ENDBRANCH 24 40 ENDBRANCH 1 24 TORSDOF 13