REMARK Name = BDB062792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.278 1.183 -1.508 0.00 0.00 -0.194 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.694 1.099 -1.715 0.00 0.00 +0.060 A ATOM 3 C LIG 1 3.493 2.189 -2.150 0.00 0.00 +0.007 A ATOM 4 C LIG 1 4.890 1.983 -2.315 0.00 0.00 +0.007 A ATOM 5 C LIG 1 5.680 3.061 -2.780 0.00 0.00 +0.010 A ATOM 6 C LIG 1 5.131 4.311 -3.056 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.774 4.519 -2.879 0.00 0.00 +0.001 A ATOM 8 C LIG 1 5.443 0.706 -2.027 0.00 0.00 +0.060 A ATOM 9 C LIG 1 4.619 -0.351 -1.621 0.00 0.00 +0.027 A ATOM 10 C LIG 1 2.966 3.472 -2.435 0.00 0.00 +0.010 A ATOM 11 C LIG 1 3.254 -0.158 -1.474 0.00 0.00 +0.027 A BRANCH 8 12 ATOM 12 N LIG 1 6.875 0.494 -2.056 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 7.735 0.906 -0.636 0.00 0.00 +0.075 S ATOM 14 O LIG 1 7.432 2.271 -0.263 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 9.116 0.495 -0.821 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 7.037 -0.149 0.617 0.00 0.00 +0.109 A ATOM 17 C LIG 1 7.571 -1.418 0.845 0.00 0.00 +0.032 A ATOM 18 C LIG 1 7.005 -2.227 1.833 0.00 0.00 +0.047 A ATOM 19 C LIG 1 5.926 -1.775 2.602 0.00 0.00 +0.120 A ATOM 20 C LIG 1 5.418 -0.492 2.385 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.979 0.326 1.400 0.00 0.00 +0.032 A BRANCH 19 22 ATOM 22 O LIG 1 5.466 -2.675 3.524 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 4.385 -2.252 4.348 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 7.372 -0.671 -2.827 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 8.396 -0.198 -3.850 0.00 0.00 +0.230 C ATOM 26 O LIG 1 8.110 0.093 -5.008 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 9.690 -0.121 -3.414 0.00 0.00 -0.328 N ATOM 28 H LIG 1 9.857 0.055 -2.422 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 10.334 0.331 -4.051 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 S LIG 1 0.741 1.909 -0.080 0.00 0.00 +0.075 S ATOM 31 O LIG 1 0.200 3.210 -0.416 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 1.733 1.749 0.964 0.00 0.00 -0.150 OA BRANCH 30 36 ATOM 33 C LIG 1 -2.766 -0.833 0.985 0.00 0.00 +0.034 A ATOM 34 C LIG 1 -1.443 -1.272 1.132 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -0.373 -0.429 0.823 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -0.629 0.866 0.370 0.00 0.00 +0.109 A ATOM 37 C LIG 1 -1.939 1.335 0.263 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -3.004 0.480 0.565 0.00 0.00 +0.025 A BRANCH 33 40 ATOM 39 C LIG 1 -5.146 -1.621 1.034 0.00 0.00 +0.231 C ATOM 40 N LIG 1 -3.786 -1.757 1.289 0.00 0.00 -0.284 N ATOM 41 H LIG 1 -3.480 -2.649 1.657 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 -5.660 -0.693 0.414 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -5.947 -2.824 1.573 0.00 0.00 +0.180 C BRANCH 43 47 ATOM 44 N LIG 1 -9.666 -0.598 2.076 0.00 0.00 -0.300 NA ATOM 45 C LIG 1 -8.941 -0.874 0.817 0.00 0.00 +0.100 C ATOM 46 C LIG 1 -8.208 -2.239 0.755 0.00 0.00 +0.100 C ATOM 47 N LIG 1 -7.349 -2.546 1.914 0.00 0.00 -0.292 NA ATOM 48 C LIG 1 -7.511 -1.568 3.001 0.00 0.00 +0.100 C ATOM 49 C LIG 1 -9.007 -1.256 3.227 0.00 0.00 +0.100 C BRANCH 44 51 ATOM 50 C LIG 1 -11.904 0.002 1.165 0.00 0.00 +0.020 C ATOM 51 C LIG 1 -11.087 -0.959 2.024 0.00 0.00 +0.081 C ENDBRANCH 44 51 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 33 40 ENDBRANCH 30 36 ENDBRANCH 1 30 BRANCH 1 52 ATOM 52 C LIG 1 0.406 1.192 -2.698 0.00 0.00 +0.227 C BRANCH 52 53 ATOM 53 C LIG 1 -0.430 -0.080 -2.732 0.00 0.00 +0.230 C ATOM 54 O LIG 1 0.012 -1.200 -2.489 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 -1.747 0.079 -3.070 0.00 0.00 -0.328 N ATOM 56 H LIG 1 -2.328 -0.748 -2.980 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 -2.220 0.970 -2.991 0.00 0.00 +0.145 HD ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 15