REMARK Name = BDB020404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.934 -1.183 -1.246 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.853 -0.357 -0.035 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.592 0.520 0.066 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.344 -0.166 -0.301 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.823 0.280 0.300 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.793 1.260 1.059 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.463 -1.312 -1.208 0.00 0.00 +0.127 C ATOM 8 C LIG 1 1.730 -1.285 -2.074 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 6.269 -3.488 -3.583 0.00 0.00 +0.037 C ATOM 10 C LIG 1 5.519 -3.359 -2.266 0.00 0.00 +0.152 C ATOM 11 C LIG 1 6.193 -2.409 -1.278 0.00 0.00 +0.231 C ATOM 12 O LIG 1 5.073 -1.767 -0.664 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 4.040 -1.934 -1.531 0.00 0.00 +0.282 C ATOM 14 N LIG 1 4.196 -2.758 -2.516 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 7.090 -3.005 -0.209 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.711 -4.256 -0.345 0.00 0.00 +0.007 A ATOM 17 C LIG 1 8.556 -4.751 0.654 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.805 -3.998 1.798 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.216 -2.745 1.943 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.371 -2.252 0.946 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 1.759 1.810 -0.766 0.00 0.00 +0.235 C ATOM 22 N LIG 1 2.516 2.788 -0.145 0.00 0.00 -0.309 N ATOM 23 H LIG 1 2.559 2.767 0.865 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 1.296 1.958 -1.896 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.657 4.081 -0.774 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 3.642 4.880 0.014 0.00 0.00 +0.008 A ATOM 27 S LIG 1 5.311 4.779 -0.333 0.00 0.00 -0.092 S ATOM 28 C LIG 1 5.725 5.886 0.918 0.00 0.00 +0.023 A ATOM 29 C LIG 1 4.592 6.335 1.598 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.774 7.246 2.651 0.00 0.00 +0.119 A ATOM 31 N LIG 1 6.007 7.679 3.001 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 7.074 7.223 2.318 0.00 0.00 +0.112 A ATOM 33 C LIG 1 7.006 6.328 1.266 0.00 0.00 +0.035 A ATOM 34 C LIG 1 3.398 5.744 1.062 0.00 0.00 +0.022 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 35 ATOM 35 C LIG 1 -2.194 -0.376 -0.002 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 -2.147 -1.855 -0.004 0.00 0.00 -0.303 NA ATOM 37 H LIG 1 -2.894 -2.213 -0.597 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -2.252 -2.518 1.308 0.00 0.00 +0.054 C ATOM 39 C LIG 1 -3.692 -2.495 1.851 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -3.812 -3.277 3.162 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -2.808 -2.821 4.235 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.381 -2.852 3.659 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -1.243 -2.047 2.365 0.00 0.00 +0.019 C BRANCH 41 44 ATOM 44 C LIG 1 -3.207 -1.449 4.815 0.00 0.00 +0.081 C BRANCH 44 45 ATOM 45 N LIG 1 -2.330 -1.043 5.908 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 -2.662 -0.163 6.298 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -2.377 -1.728 6.661 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 -2.732 0.201 -1.329 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 -4.227 -0.070 -1.539 0.00 0.00 +0.003 C BRANCH 49 50 ATOM 50 C LIG 1 -4.751 0.673 -2.773 0.00 0.00 +0.015 C BRANCH 50 51 ATOM 51 C LIG 1 -6.229 0.378 -3.077 0.00 0.00 +0.084 C BRANCH 51 52 ATOM 52 N LIG 1 -7.151 0.629 -1.959 0.00 0.00 -0.302 NA ATOM 53 C LIG 1 -7.221 2.038 -1.540 0.00 0.00 +0.084 C ATOM 54 C LIG 1 -7.947 2.948 -2.533 0.00 0.00 +0.015 C ATOM 55 C LIG 1 -9.340 2.416 -2.850 0.00 0.00 +0.002 C ATOM 56 C LIG 1 -9.285 0.948 -3.260 0.00 0.00 +0.015 C ATOM 57 C LIG 1 -8.501 0.114 -2.243 0.00 0.00 +0.084 C ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 5 35 TORSDOF 15