REMARK Name = BDB020257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.969 -1.060 -0.736 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.706 -0.602 -1.069 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.384 0.808 -1.308 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.963 1.172 -0.830 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.061 0.167 -1.184 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.317 0.320 -0.599 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.491 1.226 0.222 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.407 -0.964 -1.994 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.673 -1.586 -1.385 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.229 -2.252 -0.601 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.595 2.518 -1.480 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.461 3.556 -0.585 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.176 3.291 0.351 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.439 2.650 -2.690 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -0.018 4.844 -1.032 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.365 5.858 -0.003 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.614 6.112 1.384 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.443 7.311 1.989 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.524 7.509 1.164 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.478 6.673 0.011 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.882 -0.025 -0.571 0.00 0.00 -0.410 OA BRANCH 21 26 ATOM 22 C LIG 1 8.818 -1.279 0.109 0.00 0.00 -0.032 A ATOM 23 C LIG 1 8.346 -1.139 -1.206 0.00 0.00 +0.028 A ATOM 24 C LIG 1 7.034 -0.729 -1.444 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 6.501 -0.537 -3.072 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 6.187 -0.475 -0.364 0.00 0.00 +0.151 A ATOM 27 C LIG 1 6.641 -0.600 0.947 0.00 0.00 +0.048 A ATOM 28 C LIG 1 7.952 -1.012 1.181 0.00 0.00 +0.008 A BRANCH 22 29 ATOM 29 C LIG 1 10.224 -1.752 0.365 0.00 0.00 +0.113 C BRANCH 29 30 ATOM 30 N LIG 1 10.282 -3.204 0.455 0.00 0.00 -0.326 NA ATOM 31 H LIG 1 9.646 -3.516 1.188 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 9.918 -3.605 -0.408 0.00 0.00 +0.119 HD ENDBRANCH 29 30 ENDBRANCH 22 29 ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 6 33 ATOM 33 C LIG 1 -2.441 -0.681 -0.988 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -3.781 -0.074 -1.172 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -3.758 0.453 -2.047 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.331 0.825 -0.147 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -5.713 1.300 -0.631 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -6.283 2.408 0.260 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.748 2.376 1.692 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.476 0.954 2.155 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.472 0.220 1.258 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -2.360 -1.947 -0.110 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -2.933 -3.230 -0.765 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -2.333 -4.484 -0.111 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.784 -4.673 1.334 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.242 -4.293 1.568 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -5.046 -4.281 0.280 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -4.471 -3.303 -0.747 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 6 33 TORSDOF 12