REMARK Name = BDB004319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.796 -0.191 -0.046 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -3.038 0.943 -0.595 0.00 0.00 +0.106 C ATOM 3 C LIG 1 -1.772 1.182 0.227 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.862 -0.061 0.212 0.00 0.00 -0.026 C ATOM 5 C LIG 1 0.150 -0.094 1.406 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.169 0.643 0.498 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.392 0.054 -0.714 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -1.646 -1.364 0.011 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.034 -1.243 0.639 0.00 0.00 +0.106 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -7.350 0.843 -0.554 0.00 0.00 +0.126 A ATOM 11 C LIG 1 -8.021 0.228 0.510 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -7.245 -0.544 1.391 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -5.865 -0.688 1.214 0.00 0.00 +0.145 A ATOM 14 F LIG 1 -5.217 -1.433 2.125 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -5.171 -0.071 0.160 0.00 0.00 +0.069 A ATOM 16 C LIG 1 -5.963 0.675 -0.730 0.00 0.00 +0.072 A BRANCH 11 17 ATOM 17 C LIG 1 -9.527 0.323 0.778 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -10.421 -0.685 0.009 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.803 -0.107 -1.354 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -11.556 1.107 -1.232 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.057 2.020 -0.341 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -11.595 3.304 -0.440 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.162 4.302 0.427 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.207 4.033 1.399 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.679 2.747 1.509 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.099 1.724 0.640 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.897 -2.112 -0.019 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.025 -2.571 -1.017 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -8.540 -3.880 -0.990 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.919 -4.748 0.030 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.783 -4.308 1.030 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.267 -2.998 1.007 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -11.654 5.571 0.354 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -12.322 5.599 -0.351 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 11 17 BRANCH 10 36 ATOM 35 C LIG 1 -7.599 2.894 -1.626 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -8.069 1.555 -1.478 0.00 0.00 -0.495 OA ENDBRANCH 10 36 ENDBRANCH 1 15 BRANCH 6 37 ATOM 37 C LIG 1 2.660 0.397 0.748 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 3.045 -1.022 0.621 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 4.168 -1.343 1.529 0.00 0.00 +0.110 C ATOM 40 C LIG 1 5.505 -0.623 1.199 0.00 0.00 +0.125 C ATOM 41 N LIG 1 5.769 -0.611 -0.262 0.00 0.00 -0.318 N ATOM 42 C LIG 1 7.118 -0.424 -0.599 0.00 0.00 +0.073 A ATOM 43 C LIG 1 8.127 -0.380 0.397 0.00 0.00 +0.147 A ATOM 44 O LIG 1 7.893 -0.595 1.733 0.00 0.00 -0.488 OA ATOM 45 C LIG 1 9.433 -0.099 0.039 0.00 0.00 +0.025 A ATOM 46 C LIG 1 10.652 0.001 0.888 0.00 0.00 +0.148 C ATOM 47 N LIG 1 11.673 0.412 -0.069 0.00 0.00 -0.281 N ATOM 48 C LIG 1 11.199 0.392 -1.372 0.00 0.00 +0.248 C ATOM 49 O LIG 1 11.817 0.553 -2.406 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.760 0.116 -1.294 0.00 0.00 +0.045 A ATOM 51 C LIG 1 8.825 0.070 -2.305 0.00 0.00 +0.015 A ATOM 52 C LIG 1 7.499 -0.193 -1.944 0.00 0.00 +0.027 A ATOM 53 C LIG 1 4.962 -1.555 -1.051 0.00 0.00 +0.121 C ATOM 54 C LIG 1 6.660 -1.291 1.947 0.00 0.00 +0.252 C ATOM 55 C LIG 1 3.446 -1.342 -0.778 0.00 0.00 +0.103 C BRANCH 47 56 ATOM 56 C LIG 1 13.083 0.451 0.297 0.00 0.00 +0.163 C ATOM 57 C LIG 1 13.764 -0.904 0.045 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.179 -1.982 0.139 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 15.122 -0.866 -0.178 0.00 0.00 -0.255 N ATOM 60 H LIG 1 15.568 -1.762 -0.309 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 15.950 0.228 -0.137 0.00 0.00 +0.219 C ATOM 62 O LIG 1 17.171 0.111 -0.224 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 15.294 1.566 0.115 0.00 0.00 +0.098 C ATOM 64 C LIG 1 13.859 1.578 -0.383 0.00 0.00 +0.041 C ENDBRANCH 47 56 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 8