REMARK Name = BDB016540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.862 -0.330 0.463 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -0.470 -0.524 0.228 0.00 0.00 +0.059 A ATOM 3 C LIG 1 0.161 0.195 -0.790 0.00 0.00 +0.065 A ATOM 4 C LIG 1 1.526 0.026 -1.077 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.279 -0.863 -0.316 0.00 0.00 +0.106 A ATOM 6 C LIG 1 1.679 -1.591 0.708 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -0.614 1.165 -1.577 0.00 0.00 +0.265 A ATOM 8 O LIG 1 -0.066 1.753 -2.507 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -1.933 1.351 -1.208 0.00 0.00 -0.254 N ATOM 10 C LIG 1 0.316 -1.417 0.977 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.603 0.623 -0.239 0.00 0.00 +0.333 A ATOM 12 O LIG 1 -3.807 0.783 -0.021 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 13 ATOM 13 S LIG 1 4.000 -1.104 -0.673 0.00 0.00 +0.059 S ATOM 14 O LIG 1 4.255 -0.641 -2.019 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 4.352 -2.439 -0.243 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 4.695 0.049 0.365 0.00 0.00 -0.184 NA ATOM 17 H LIG 1 4.879 0.894 -0.182 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 5.903 -0.388 1.108 0.00 0.00 +0.037 C ATOM 19 C LIG 1 5.749 -1.202 2.370 0.00 0.00 +0.025 C ATOM 20 C LIG 1 6.142 0.242 2.462 0.00 0.00 +0.025 C ATOM 21 C LIG 1 7.116 -0.626 0.242 0.00 0.00 +0.029 C ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 13 BRANCH 1 22 ATOM 22 C LIG 1 -2.588 -1.122 1.458 0.00 0.00 +0.181 C BRANCH 22 28 ATOM 23 C LIG 1 -3.204 -5.852 -0.410 0.00 0.00 +0.067 C ATOM 24 C LIG 1 -3.379 -4.451 0.039 0.00 0.00 +0.060 A ATOM 25 N LIG 1 -4.560 -3.844 -0.096 0.00 0.00 -0.176 NA ATOM 26 N LIG 1 -4.363 -2.606 0.401 0.00 0.00 -0.269 N ATOM 27 C LIG 1 -5.485 -1.694 0.393 0.00 0.00 +0.172 C ATOM 28 C LIG 1 -3.080 -2.399 0.852 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -2.427 -3.598 0.632 0.00 0.00 +0.049 A ENDBRANCH 22 28 ENDBRANCH 1 22 BRANCH 9 30 ATOM 30 C LIG 1 -2.659 2.422 -1.873 0.00 0.00 +0.186 C BRANCH 30 31 ATOM 31 C LIG 1 -2.333 3.735 -1.222 0.00 0.00 +0.079 A ATOM 32 N LIG 1 -2.157 3.848 0.144 0.00 0.00 -0.236 NA ATOM 33 C LIG 1 -1.883 5.113 0.375 0.00 0.00 +0.104 A ATOM 34 C LIG 1 -1.613 5.741 1.688 0.00 0.00 +0.086 C ATOM 35 N LIG 1 -1.873 5.829 -0.796 0.00 0.00 -0.348 N ATOM 36 H LIG 1 -1.684 6.817 -0.881 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 -2.160 4.967 -1.817 0.00 0.00 +0.109 A ENDBRANCH 30 31 ENDBRANCH 9 30 TORSDOF 7