REMARK Name = BDB047748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.620 2.134 0.590 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -3.220 1.958 -0.659 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.611 1.183 -1.648 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.405 0.540 -1.420 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.781 0.698 -0.174 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.452 0.031 -0.025 0.00 0.00 +0.135 A ATOM 7 N LIG 1 0.978 -0.716 -1.012 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.278 -0.808 -2.143 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.885 -0.203 -2.400 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.406 1.491 0.830 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.694 3.128 2.759 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.282 2.934 1.480 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 1.179 0.198 1.181 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.346 1.181 1.349 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 2.178 -0.630 1.572 0.00 0.00 +0.164 A ATOM 16 S LIG 1 3.508 0.024 2.467 0.00 0.00 -0.057 S ATOM 17 C LIG 1 4.214 -1.533 2.575 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.395 -2.446 1.947 0.00 0.00 +0.124 A ATOM 19 N LIG 1 2.237 -1.932 1.404 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 5.513 -1.755 3.272 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 6.628 -1.943 2.254 0.00 0.00 +0.222 C ATOM 22 N LIG 1 7.006 -0.755 1.648 0.00 0.00 -0.285 N ATOM 23 H LIG 1 6.432 0.056 1.849 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 7.102 -3.057 2.049 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.042 -0.550 0.712 0.00 0.00 +0.035 A ATOM 26 C LIG 1 8.955 -1.540 0.319 0.00 0.00 +0.046 A ATOM 27 C LIG 1 9.979 -1.303 -0.623 0.00 0.00 +0.031 A ATOM 28 C LIG 1 10.059 0.005 -1.132 0.00 0.00 +0.023 A ATOM 29 C LIG 1 9.163 1.008 -0.749 0.00 0.00 +0.004 A ATOM 30 C LIG 1 8.157 0.729 0.168 0.00 0.00 +0.023 A BRANCH 27 31 ATOM 31 N LIG 1 10.898 -2.297 -0.997 0.00 0.00 -0.336 N ATOM 32 C LIG 1 10.635 -3.682 -0.604 0.00 0.00 +0.129 C ATOM 33 C LIG 1 11.632 -2.132 -2.252 0.00 0.00 +0.129 C ENDBRANCH 27 31 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -4.385 2.603 -0.989 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.523 1.888 -0.482 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -6.733 2.808 -0.603 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -8.007 2.199 -0.013 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -8.423 0.948 -0.660 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -9.630 0.362 -0.044 0.00 0.00 +0.082 C ATOM 40 C LIG 1 -10.043 -0.677 -1.087 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -9.649 -0.062 -2.422 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -8.777 1.137 -2.073 0.00 0.00 +0.085 C BRANCH 39 43 ATOM 43 C LIG 1 -9.408 -0.268 1.340 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 O LIG 1 -10.591 -0.915 1.806 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 -10.666 -1.757 1.324 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 14