REMARK Name = BDB049474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.305 -0.433 -0.208 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -4.435 0.507 0.243 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -5.050 0.019 1.570 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -4.338 0.649 2.764 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.856 0.341 2.978 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.573 -0.836 3.924 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.085 -1.154 3.693 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.694 -0.257 2.516 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.959 0.100 1.846 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -2.396 -0.896 0.952 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -2.031 -2.074 1.033 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -3.858 -1.866 -2.170 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -3.805 -1.680 -0.808 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -3.579 -2.508 -0.264 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.654 -0.945 -2.959 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.185 -3.305 -2.642 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -2.991 -4.158 -2.818 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -3.280 -5.117 -2.998 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -1.993 -4.122 -1.763 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -5.136 -4.731 -0.649 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.393 -3.965 -1.943 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 0.475 -0.720 1.629 0.00 0.00 +0.234 C ATOM 23 N LIG 1 0.628 0.067 0.500 0.00 0.00 -0.299 N ATOM 24 H LIG 1 0.100 0.931 0.484 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.279 -1.586 1.965 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 1.911 0.110 -0.190 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 C LIG 1 1.693 0.542 -1.628 0.00 0.00 -0.018 A ATOM 28 C LIG 1 1.619 -0.432 -2.636 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.396 -0.067 -3.966 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.236 1.274 -4.304 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.291 2.251 -3.313 0.00 0.00 +0.000 A ATOM 32 C LIG 1 1.510 1.889 -1.981 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 2.852 1.069 0.591 0.00 0.00 +0.238 C ATOM 34 N LIG 1 4.185 0.960 0.263 0.00 0.00 -0.312 N ATOM 35 H LIG 1 4.498 0.091 -0.176 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 2.429 1.891 1.408 0.00 0.00 -0.273 OA BRANCH 34 37 ATOM 37 C LIG 1 5.213 1.620 1.045 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 C LIG 1 6.555 1.675 0.294 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 N LIG 1 6.902 0.440 -0.445 0.00 0.00 -0.290 NA BRANCH 39 40 ATOM 40 C LIG 1 7.403 -0.649 0.417 0.00 0.00 +0.140 C BRANCH 40 41 ATOM 41 C LIG 1 6.330 -1.413 1.180 0.00 0.00 +0.055 A ATOM 42 N LIG 1 5.260 -1.880 0.480 0.00 0.00 -0.259 NA ATOM 43 C LIG 1 4.329 -2.580 1.168 0.00 0.00 +0.111 A ATOM 44 C LIG 1 4.403 -2.841 2.526 0.00 0.00 +0.020 A ATOM 45 C LIG 1 5.505 -2.368 3.225 0.00 0.00 +0.003 A ATOM 46 C LIG 1 6.487 -1.652 2.547 0.00 0.00 +0.024 A ENDBRANCH 40 41 ENDBRANCH 39 40 BRANCH 39 47 ATOM 47 C LIG 1 7.846 0.729 -1.548 0.00 0.00 +0.140 C BRANCH 47 48 ATOM 48 C LIG 1 9.251 1.168 -1.159 0.00 0.00 +0.055 A ATOM 49 N LIG 1 9.423 2.451 -0.748 0.00 0.00 -0.259 NA ATOM 50 C LIG 1 10.675 2.837 -0.416 0.00 0.00 +0.111 A ATOM 51 C LIG 1 11.778 2.003 -0.465 0.00 0.00 +0.020 A ATOM 52 C LIG 1 11.589 0.693 -0.880 0.00 0.00 +0.003 A ATOM 53 C LIG 1 10.312 0.266 -1.231 0.00 0.00 +0.024 A ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 54 ATOM 54 C LIG 1 -5.492 0.712 -0.858 0.00 0.00 +0.110 C BRANCH 54 55 ATOM 55 N LIG 1 -6.303 1.898 -0.632 0.00 0.00 -0.311 N ATOM 56 H LIG 1 -5.890 2.794 -0.857 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -7.579 1.845 -0.115 0.00 0.00 +0.244 C ATOM 58 O LIG 1 -8.131 0.814 0.246 0.00 0.00 -0.270 OA BRANCH 57 59 ATOM 59 C LIG 1 -8.272 3.151 0.037 0.00 0.00 +0.037 A ATOM 60 C LIG 1 -8.117 4.181 -0.901 0.00 0.00 +0.013 A ATOM 61 C LIG 1 -8.791 5.391 -0.721 0.00 0.00 +0.001 A ATOM 62 C LIG 1 -9.623 5.572 0.386 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -9.788 4.544 1.315 0.00 0.00 +0.001 A ATOM 64 C LIG 1 -9.118 3.333 1.139 0.00 0.00 +0.013 A ENDBRANCH 57 59 ENDBRANCH 54 55 ENDBRANCH 2 54 TORSDOF 18