REMARK Name = BDB052951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.351 -2.832 -1.122 0.00 0.00 +0.134 C ATOM 2 C LIG 1 3.488 -3.859 -0.392 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.091 -3.904 -0.525 0.00 0.00 +0.011 A ATOM 4 C LIG 1 1.304 -4.768 0.253 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.938 -5.695 1.087 0.00 0.00 +0.006 A ATOM 6 C LIG 1 3.330 -5.714 1.185 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.205 -4.685 0.186 0.00 0.00 +0.195 C ATOM 8 O LIG 1 -0.651 -3.327 0.062 0.00 0.00 -0.373 OA ATOM 9 C LIG 1 -0.517 -2.581 1.278 0.00 0.00 +0.185 C ATOM 10 C LIG 1 -0.706 -1.077 0.982 0.00 0.00 +0.127 C ATOM 11 N LIG 1 0.080 -0.293 1.951 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -0.182 -0.403 2.926 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 1.207 0.471 1.812 0.00 0.00 +0.245 C ATOM 14 O LIG 1 1.683 1.004 2.813 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.860 0.709 0.505 0.00 0.00 +0.039 A ATOM 16 C LIG 1 2.336 2.003 0.257 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.029 2.281 -0.923 0.00 0.00 +0.052 A ATOM 18 C LIG 1 3.252 1.270 -1.856 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.828 -0.038 -1.588 0.00 0.00 +0.039 A ATOM 20 C LIG 1 3.123 -1.070 -2.606 0.00 0.00 +0.245 C ATOM 21 O LIG 1 2.905 -0.805 -3.791 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 2.118 -0.312 -0.414 0.00 0.00 +0.026 A ATOM 23 C LIG 1 4.094 -4.786 0.473 0.00 0.00 +0.006 A ATOM 24 N LIG 1 3.696 -2.278 -2.311 0.00 0.00 -0.301 N ATOM 25 H LIG 1 3.808 -2.835 -3.147 0.00 0.00 +0.150 HD ENDROOT BRANCH 1 29 ATOM 26 C LIG 1 6.316 0.333 1.139 0.00 0.00 +0.120 A ATOM 27 C LIG 1 5.359 -0.465 1.763 0.00 0.00 +0.046 A ATOM 28 C LIG 1 4.747 -1.513 1.063 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.072 -1.782 -0.277 0.00 0.00 -0.023 A ATOM 30 C LIG 1 6.075 -0.999 -0.875 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.684 0.046 -0.174 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 6.577 1.765 3.017 0.00 0.00 +0.277 C ATOM 33 O LIG 1 6.946 1.414 1.689 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 1 29 BRANCH 17 34 ATOM 34 N LIG 1 3.511 3.596 -1.208 0.00 0.00 -0.211 N ATOM 35 C LIG 1 4.519 4.162 -0.296 0.00 0.00 +0.157 C BRANCH 34 36 ATOM 36 S LIG 1 2.486 4.664 -2.029 0.00 0.00 +0.042 S ATOM 37 O LIG 1 3.280 5.801 -2.448 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 1.680 3.926 -2.979 0.00 0.00 -0.155 OA ATOM 39 C LIG 1 1.401 5.238 -0.735 0.00 0.00 +0.218 C ENDBRANCH 34 36 ENDBRANCH 17 34 BRANCH 10 40 ATOM 40 C LIG 1 -2.204 -0.682 1.034 0.00 0.00 +0.138 C BRANCH 40 41 ATOM 41 O LIG 1 -2.681 -0.727 2.387 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -2.300 0.042 2.850 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -2.440 0.730 0.460 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -3.942 1.093 0.363 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -4.630 0.164 -0.642 0.00 0.00 +0.216 C ATOM 46 N LIG 1 -5.959 -0.088 -0.368 0.00 0.00 -0.315 N ATOM 47 H LIG 1 -6.286 0.112 0.570 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.047 -0.302 -1.616 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.702 -1.045 -1.163 0.00 0.00 +0.107 C BRANCH 49 50 ATOM 50 C LIG 1 -8.225 -0.911 -1.035 0.00 0.00 -0.000 C ATOM 51 C LIG 1 -8.720 -1.229 0.376 0.00 0.00 +0.009 C ATOM 52 C LIG 1 -8.717 0.465 -1.483 0.00 0.00 +0.009 C ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 53 ATOM 53 C LIG 1 -4.143 2.595 0.016 0.00 0.00 -0.005 C ATOM 54 C LIG 1 -3.577 2.999 -1.349 0.00 0.00 +0.008 C ATOM 55 C LIG 1 -5.605 3.034 0.118 0.00 0.00 +0.008 C ENDBRANCH 44 53 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 10 40 TORSDOF 12