REMARK Name = BDB007249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.123 -0.194 -0.628 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.397 -0.068 0.569 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.218 -0.788 0.783 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.727 -1.630 -0.212 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.463 -2.479 -0.151 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -0.623 -2.078 -1.297 0.00 0.00 -0.260 N ATOM 7 C LIG 1 -1.202 -2.308 -2.572 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -2.734 -2.477 -2.567 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -0.594 -2.354 -3.641 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.393 -1.676 -1.457 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.598 -0.987 -1.652 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.797 -2.844 1.184 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -1.571 -3.072 2.340 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.986 -3.469 3.548 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.384 -3.689 3.614 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.105 -4.181 5.095 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.167 -3.540 2.476 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.577 -3.143 1.270 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 0.415 -1.085 -1.182 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.459 -0.186 -0.105 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.476 0.771 0.009 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.485 0.859 -0.955 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.448 -0.033 -2.034 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.428 -0.986 -2.143 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 3.597 1.900 -0.823 0.00 0.00 +0.084 C ATOM 26 C LIG 1 3.416 2.917 -1.966 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 4.944 1.260 -0.770 0.00 0.00 -0.293 NA ATOM 28 C LIG 1 6.084 2.191 -0.842 0.00 0.00 +0.107 C ATOM 29 C LIG 1 6.555 2.709 0.503 0.00 0.00 +0.181 C ATOM 30 S LIG 1 7.264 1.368 1.433 0.00 0.00 -0.029 S ATOM 31 O LIG 1 8.672 1.279 1.095 0.00 0.00 -0.174 OA ATOM 32 O LIG 1 6.841 1.520 2.813 0.00 0.00 -0.174 OA ATOM 33 C LIG 1 6.452 -0.064 0.760 0.00 0.00 +0.181 C ATOM 34 C LIG 1 5.034 0.308 0.364 0.00 0.00 +0.107 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 36 ATOM 35 C LIG 1 -7.162 0.203 -1.799 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -6.301 0.502 -0.708 0.00 0.00 -0.491 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 O LIG 1 -4.836 0.692 1.625 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.790 2.103 1.350 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -6.071 2.723 1.897 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -3.569 2.691 2.054 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7