REMARK Name = BDB050564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 0.460 -0.302 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.949 1.042 -0.770 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.172 0.904 -1.749 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.401 0.238 0.894 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.103 1.197 0.110 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.009 -0.032 -0.108 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.761 -0.371 0.994 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.634 0.156 1.844 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.063 -0.601 -1.197 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.717 -1.473 1.058 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.117 -1.081 0.597 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.349 -0.321 -0.561 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.649 0.005 -0.957 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.740 -0.433 -0.209 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.533 -1.205 0.931 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.233 -1.530 1.327 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.167 -2.807 0.570 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.698 -3.498 -0.531 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -4.181 -4.736 -0.922 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.122 -5.307 -0.219 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.570 -4.634 0.867 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.087 -3.394 1.255 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.887 2.475 -0.211 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -2.084 3.737 0.125 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.852 5.007 -0.251 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -2.057 6.291 -0.001 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -1.835 6.535 1.418 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -1.266 5.794 1.815 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -1.294 7.391 1.528 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.255 0.105 -1.375 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 1.048 -1.248 -2.067 0.00 0.00 +0.018 C ATOM 32 C LIG 1 0.040 -1.240 -3.214 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -0.105 -2.723 -3.538 0.00 0.00 +0.000 C ATOM 34 C LIG 1 0.038 -3.445 -2.195 0.00 0.00 +0.000 C ATOM 35 C LIG 1 0.528 -2.394 -1.194 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 3.696 0.560 -1.302 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.548 0.125 -0.684 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.515 -0.063 0.312 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 3.716 0.818 -2.507 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.980 0.577 -0.432 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.107 2.630 -1.301 0.00 0.00 +0.213 C ATOM 42 N LIG 1 6.047 1.253 -1.185 0.00 0.00 -0.304 N ATOM 43 H LIG 1 6.419 0.731 -1.970 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 5.348 3.393 -0.715 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 7.356 4.595 -2.288 0.00 0.00 +0.013 C ATOM 46 C LIG 1 7.237 3.083 -2.204 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.782 1.132 0.988 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 4.806 0.022 2.001 0.00 0.00 +0.082 A ATOM 49 S LIG 1 3.368 -0.532 2.756 0.00 0.00 -0.072 S ATOM 50 C LIG 1 4.283 -1.669 3.674 0.00 0.00 +0.039 A ATOM 51 C LIG 1 5.631 -1.550 3.327 0.00 0.00 +0.080 A ATOM 52 C LIG 1 6.576 -2.384 3.955 0.00 0.00 +0.049 A ATOM 53 C LIG 1 6.145 -3.305 4.912 0.00 0.00 +0.043 A ATOM 54 C LIG 1 4.798 -3.414 5.248 0.00 0.00 +0.021 A ATOM 55 CL LIG 1 7.304 -4.320 5.689 0.00 0.00 -0.083 Cl ATOM 56 C LIG 1 3.841 -2.599 4.632 0.00 0.00 +0.018 A ATOM 57 N LIG 1 5.910 -0.594 2.366 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18