REMARK Name = BDB058407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.180 1.323 0.733 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.203 1.445 1.665 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.278 0.489 0.649 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.528 -0.190 -0.348 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.802 1.341 -0.354 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 2.483 -0.253 -1.180 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.452 0.317 -2.021 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 1.843 0.246 -0.066 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.114 -0.118 1.078 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 3.686 -1.070 -1.030 0.00 0.00 +0.160 C BRANCH 10 13 ATOM 11 N LIG 1 5.973 -0.524 -0.337 0.00 0.00 -0.284 N ATOM 12 H LIG 1 5.840 -1.340 0.246 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 4.882 -0.088 -1.068 0.00 0.00 +0.238 C ATOM 14 O LIG 1 4.810 0.946 -1.731 0.00 0.00 -0.273 OA BRANCH 11 17 ATOM 15 C LIG 1 9.446 0.050 0.802 0.00 0.00 +0.122 A ATOM 16 C LIG 1 8.169 -0.496 0.640 0.00 0.00 +0.069 A ATOM 17 C LIG 1 7.238 0.097 -0.229 0.00 0.00 +0.037 A ATOM 18 C LIG 1 7.605 1.242 -0.936 0.00 0.00 +0.023 A ATOM 19 C LIG 1 8.878 1.793 -0.776 0.00 0.00 +0.005 A ATOM 20 C LIG 1 9.792 1.198 0.090 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 10.159 -1.630 2.332 0.00 0.00 +0.277 C ATOM 22 O LIG 1 10.435 -0.436 1.613 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C LIG 1 3.768 -2.087 -2.173 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 4.646 -3.285 -1.830 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 4.713 -4.250 -2.986 0.00 0.00 +0.305 C ATOM 26 O LIG 1 5.663 -4.327 -3.747 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 3.613 -5.022 -3.111 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 2.921 -4.866 -2.441 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 1.519 2.686 -0.436 0.00 0.00 +0.152 C BRANCH 29 30 ATOM 30 C LIG 1 0.684 3.697 -1.164 0.00 0.00 +0.307 C ATOM 31 O LIG 1 -0.190 3.481 -1.985 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 1.030 4.960 -0.847 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 0.447 5.527 -1.394 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -2.184 0.483 1.895 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -3.196 -0.549 1.700 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.300 -0.888 0.752 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.945 -1.050 2.732 0.00 0.00 +0.261 C ATOM 38 O LIG 1 -3.713 -0.756 3.900 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.019 -1.931 2.329 0.00 0.00 +0.103 A ATOM 40 N LIG 1 -5.596 -1.980 1.079 0.00 0.00 -0.351 N ATOM 41 H LIG 1 -5.345 -1.382 0.303 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 -6.609 -2.912 1.039 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -6.700 -3.469 2.313 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -7.673 -4.457 2.556 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -8.514 -4.846 1.509 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -8.406 -4.273 0.243 0.00 0.00 +0.022 A ATOM 47 CL LIG 1 -9.709 -6.055 1.792 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -7.447 -3.288 -0.017 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -5.711 -2.839 3.113 0.00 0.00 +0.041 A ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 50 ATOM 50 C LIG 1 -2.799 1.871 2.164 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -3.868 2.283 1.171 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -3.525 2.775 -0.096 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -4.511 3.114 -1.037 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -5.874 2.971 -0.696 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -6.858 3.313 -1.638 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -6.501 3.787 -2.901 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -5.157 3.923 -3.239 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -6.214 2.488 0.577 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -4.168 3.589 -2.314 0.00 0.00 +0.008 A ATOM 60 C LIG 1 -5.222 2.147 1.499 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 3 34 TORSDOF 18