REMARK Name = BDB047742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.431 -1.821 -0.637 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -3.180 -0.802 -1.246 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.518 0.204 -1.958 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.136 0.229 -2.089 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.378 -0.778 -1.480 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.018 -0.677 -1.651 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.575 0.323 -2.357 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.746 1.212 -2.906 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.586 1.221 -2.794 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.040 -1.807 -0.761 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.431 -3.880 0.581 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.142 -2.772 0.049 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 1.856 -1.631 -1.021 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.688 -1.640 -0.025 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.139 -1.858 -1.389 0.00 0.00 +0.164 A ATOM 16 S LIG 1 4.288 -2.317 -0.180 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.514 -2.421 -1.371 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.973 -2.132 -2.605 0.00 0.00 +0.124 A ATOM 19 N LIG 1 3.626 -1.833 -2.610 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 6.917 -2.780 -1.016 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 7.816 -1.569 -1.214 0.00 0.00 +0.222 C ATOM 22 N LIG 1 7.748 -0.676 -0.162 0.00 0.00 -0.285 N ATOM 23 H LIG 1 7.107 -0.912 0.601 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.496 -1.452 -2.231 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.441 0.547 0.014 0.00 0.00 +0.046 A ATOM 26 C LIG 1 8.149 1.352 1.142 0.00 0.00 +0.058 A ATOM 27 C LIG 1 8.861 2.546 1.355 0.00 0.00 +0.015 A ATOM 28 C LIG 1 9.832 2.961 0.446 0.00 0.00 +0.001 A ATOM 29 C LIG 1 10.102 2.187 -0.677 0.00 0.00 +0.002 A ATOM 30 C LIG 1 9.415 0.987 -0.889 0.00 0.00 +0.024 A BRANCH 26 31 ATOM 31 C LIG 1 7.097 0.934 2.118 0.00 0.00 +0.243 C ATOM 32 O LIG 1 6.718 -0.230 2.201 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 6.519 1.900 2.896 0.00 0.00 -0.325 N ATOM 34 H LIG 1 5.726 1.604 3.452 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 6.569 2.883 2.661 0.00 0.00 +0.145 HD ENDBRANCH 26 31 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 36 ATOM 36 O LIG 1 -4.539 -0.865 -1.069 0.00 0.00 -0.488 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.390 -0.059 -1.885 0.00 0.00 +0.230 C BRANCH 37 38 ATOM 38 C LIG 1 -5.667 1.309 -1.258 0.00 0.00 +0.056 C BRANCH 38 39 ATOM 39 C LIG 1 -6.838 1.316 -0.255 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 N LIG 1 -6.749 0.339 0.839 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 -7.910 0.371 1.768 0.00 0.00 +0.082 C ATOM 42 C LIG 1 -7.592 1.501 2.748 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -6.071 1.564 2.786 0.00 0.00 +0.017 C ATOM 44 C LIG 1 -5.599 0.574 1.730 0.00 0.00 +0.085 C BRANCH 41 45 ATOM 45 C LIG 1 -9.329 0.434 1.169 0.00 0.00 +0.174 C BRANCH 45 46 ATOM 46 O LIG 1 -9.667 1.727 0.672 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -10.538 1.643 0.248 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 14