REMARK Name = BDB020320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.076 -0.289 1.754 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.723 0.304 1.556 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.215 0.144 0.256 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.565 -0.818 -0.437 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.774 -0.128 2.590 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -1.280 0.069 4.021 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -2.596 -0.524 4.202 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -2.955 -0.975 5.467 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -2.163 -1.047 6.402 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -3.592 -0.123 3.203 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -4.210 -0.179 -0.421 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -3.430 -0.772 -0.718 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.114 0.392 0.830 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -4.761 1.384 1.158 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -5.020 0.415 -1.453 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -4.779 -1.549 -4.722 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -5.775 -2.531 -4.535 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -6.505 -2.533 -3.333 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -6.278 -1.567 -2.352 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.301 -0.585 -2.541 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -4.546 -0.592 -3.724 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -3.189 -0.559 -6.204 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.078 -1.626 -5.898 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -5.986 -3.619 -5.566 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -7.353 -4.154 -5.585 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -7.984 -3.402 -5.862 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -7.416 -4.859 -6.318 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 -0.401 1.335 -0.347 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 0.537 0.862 -1.392 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 0.714 1.605 -2.067 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 1.794 0.177 -1.072 0.00 0.00 +0.054 C ATOM 32 C LIG 1 1.783 -0.827 0.077 0.00 0.00 +0.019 C ATOM 33 C LIG 1 3.072 -1.661 0.150 0.00 0.00 +0.010 C ATOM 34 C LIG 1 4.338 -0.959 -0.389 0.00 0.00 -0.015 C ATOM 35 C LIG 1 5.584 -1.471 0.358 0.00 0.00 +0.091 C ATOM 36 N LIG 1 6.654 -1.261 -0.617 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.113 -1.798 -1.866 0.00 0.00 +0.085 C ATOM 38 C LIG 1 4.659 -1.321 -1.863 0.00 0.00 +0.023 C ATOM 39 C LIG 1 4.196 0.569 -0.227 0.00 0.00 +0.010 C ATOM 40 C LIG 1 2.976 1.160 -0.947 0.00 0.00 +0.019 C BRANCH 36 41 ATOM 41 C LIG 1 7.901 -1.913 -0.208 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 C LIG 1 9.080 -1.531 -1.075 0.00 0.00 -0.033 A ATOM 43 C LIG 1 9.498 -0.193 -1.157 0.00 0.00 +0.005 A ATOM 44 C LIG 1 10.614 0.158 -1.920 0.00 0.00 +0.000 A ATOM 45 C LIG 1 11.320 -0.824 -2.609 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.909 -2.155 -2.545 0.00 0.00 +0.000 A ATOM 47 C LIG 1 9.796 -2.508 -1.779 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 48 ATOM 48 C LIG 1 0.211 2.409 0.564 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 -0.768 3.317 1.323 0.00 0.00 +0.003 C BRANCH 49 50 ATOM 50 C LIG 1 -1.817 4.046 0.471 0.00 0.00 +0.017 C BRANCH 50 51 ATOM 51 C LIG 1 -1.273 4.814 -0.735 0.00 0.00 +0.105 C BRANCH 51 52 ATOM 52 N LIG 1 -0.286 5.818 -0.310 0.00 0.00 -0.195 NA ATOM 53 H LIG 1 -0.621 6.538 0.332 0.00 0.00 +0.148 HD BRANCH 52 54 ATOM 54 S LIG 1 0.671 6.513 -1.511 0.00 0.00 +0.027 S ATOM 55 O LIG 1 1.100 7.788 -0.982 0.00 0.00 -0.158 OA ATOM 56 O LIG 1 -0.032 6.404 -2.767 0.00 0.00 -0.158 OA ATOM 57 C LIG 1 2.074 5.416 -1.529 0.00 0.00 +0.214 C ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 28 48 ENDBRANCH 3 28 BRANCH 8 58 ATOM 58 O LIG 1 -4.294 -1.348 5.534 0.00 0.00 -0.410 OA BRANCH 58 59 ATOM 59 C LIG 1 -4.724 -1.673 6.823 0.00 0.00 +0.151 A ATOM 60 C LIG 1 -5.435 -0.738 7.579 0.00 0.00 +0.083 A ATOM 61 CL LIG 1 -5.779 0.832 6.964 0.00 0.00 -0.080 Cl ATOM 62 C LIG 1 -5.907 -1.091 8.844 0.00 0.00 +0.024 A ATOM 63 C LIG 1 -5.682 -2.384 9.332 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -4.977 -3.316 8.569 0.00 0.00 +0.004 A ATOM 65 C LIG 1 -4.493 -2.960 7.309 0.00 0.00 +0.048 A ENDBRANCH 58 59 ENDBRANCH 8 58 TORSDOF 19