REMARK Name = BDB062795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.500 -4.048 -2.276 0.00 0.00 -0.194 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 3.262 -0.897 -0.024 0.00 0.00 +0.060 A ATOM 3 C LIG 1 4.041 -1.549 -1.015 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.462 -2.606 -1.767 0.00 0.00 +0.007 A ATOM 5 C LIG 1 4.258 -3.242 -2.749 0.00 0.00 +0.010 A ATOM 6 C LIG 1 5.575 -2.857 -2.997 0.00 0.00 +0.001 A ATOM 7 C LIG 1 6.137 -1.825 -2.263 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.123 -2.995 -1.494 0.00 0.00 +0.060 A ATOM 9 C LIG 1 1.385 -2.347 -0.496 0.00 0.00 +0.027 A ATOM 10 C LIG 1 5.379 -1.180 -1.286 0.00 0.00 +0.010 A ATOM 11 C LIG 1 1.954 -1.315 0.242 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 3.866 0.137 0.794 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 3.049 1.639 0.747 0.00 0.00 +0.075 S ATOM 14 O LIG 1 2.065 1.622 1.813 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 2.674 1.945 -0.615 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 6.332 4.587 1.925 0.00 0.00 +0.120 A ATOM 17 C LIG 1 6.479 3.783 0.792 0.00 0.00 +0.047 A ATOM 18 C LIG 1 5.461 2.898 0.422 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.304 2.809 1.200 0.00 0.00 +0.109 A ATOM 20 C LIG 1 4.135 3.625 2.320 0.00 0.00 +0.032 A ATOM 21 C LIG 1 5.154 4.509 2.677 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 8.466 5.602 1.669 0.00 0.00 +0.277 C ATOM 23 O LIG 1 7.252 5.479 2.401 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 4.314 -0.329 2.135 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 5.698 0.202 2.470 0.00 0.00 +0.230 C ATOM 26 O LIG 1 6.679 0.058 1.746 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 5.819 0.862 3.661 0.00 0.00 -0.328 N ATOM 28 H LIG 1 5.023 1.300 4.107 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 6.714 1.315 3.809 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 30 ATOM 30 S LIG 1 0.703 -3.538 -3.709 0.00 0.00 +0.075 S ATOM 31 O LIG 1 1.497 -2.517 -4.358 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 0.326 -4.727 -4.446 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -0.799 -2.774 -3.140 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -1.962 -3.538 -3.025 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -3.149 -2.929 -2.611 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -3.190 -1.556 -2.325 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -2.023 -0.800 -2.469 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -0.831 -1.401 -2.888 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -4.433 -1.026 -1.923 0.00 0.00 -0.285 N ATOM 40 H LIG 1 -5.200 -1.684 -1.877 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -4.722 0.285 -1.570 0.00 0.00 +0.218 C ATOM 42 O LIG 1 -3.925 1.216 -1.548 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 -6.207 0.481 -1.296 0.00 0.00 +0.111 C BRANCH 43 44 ATOM 44 C LIG 1 -6.494 1.674 -0.380 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 N LIG 1 -6.384 1.317 1.048 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 -7.569 0.625 1.578 0.00 0.00 +0.084 C ATOM 47 C LIG 1 -8.799 1.521 1.769 0.00 0.00 +0.018 C ATOM 48 C LIG 1 -8.495 2.790 2.575 0.00 0.00 -0.012 C ATOM 49 C LIG 1 -8.385 2.490 4.073 0.00 0.00 +0.007 C ATOM 50 C LIG 1 -7.228 3.469 2.038 0.00 0.00 +0.018 C ATOM 51 C LIG 1 -6.062 2.489 1.878 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 52 ATOM 52 C LIG 1 0.852 -5.136 -1.494 0.00 0.00 +0.227 C BRANCH 52 53 ATOM 53 C LIG 1 0.782 -6.477 -2.197 0.00 0.00 +0.230 C ATOM 54 O LIG 1 -0.140 -7.269 -2.023 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 1.857 -6.808 -2.975 0.00 0.00 -0.328 N ATOM 56 H LIG 1 2.341 -6.046 -3.434 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 1.722 -7.634 -3.544 0.00 0.00 +0.145 HD ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 15