REMARK Name = BDB036644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.035 -3.154 -1.590 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.160 -3.894 -0.908 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.989 -2.297 0.621 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.451 -0.984 0.328 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.716 -0.163 -0.541 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.547 -0.699 -1.075 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.072 -1.969 -0.812 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.872 -2.046 -1.568 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.645 -0.912 -2.236 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.695 -0.068 -1.923 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.801 -2.798 0.060 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.486 -4.381 1.687 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.782 -3.002 1.502 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.681 -0.572 0.906 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.876 -1.115 1.750 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.515 0.434 0.563 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.646 0.924 -0.711 0.00 0.00 -0.264 N ATOM 18 H LIG 1 6.171 0.607 -1.546 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.552 1.912 -0.826 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 8.043 2.016 0.410 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.457 1.105 1.309 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 9.162 3.018 0.793 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.871 4.098 1.804 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.041 4.457 0.357 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.494 -3.158 -2.276 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.119 -4.385 -1.815 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.321 -2.916 -3.693 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.343 -1.822 -1.486 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.312 -1.725 -0.087 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.911 -0.639 0.563 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -3.605 0.330 -0.169 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -3.681 0.195 -1.563 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.042 -0.864 -2.221 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.648 -2.656 0.673 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.576 -3.473 1.394 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.226 -0.991 -3.570 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.502 0.007 -4.293 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -4.271 1.498 0.524 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 -5.723 1.517 0.332 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -6.338 2.732 0.870 0.00 0.00 +0.093 C ATOM 41 C LIG 1 -7.814 2.381 0.796 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -7.864 0.884 1.107 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -6.418 0.406 0.988 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -8.649 3.223 1.732 0.00 0.00 +0.345 C ATOM 45 F LIG 1 -8.543 4.531 1.388 0.00 0.00 -0.209 F ATOM 46 F LIG 1 -9.958 2.893 1.600 0.00 0.00 -0.209 F ENDBRANCH 41 44 ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12