REMARK Name = BDB021119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.410 0.784 -1.639 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -1.142 0.259 -1.796 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -1.043 -0.628 -2.274 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.643 1.784 -0.968 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.460 0.039 -2.435 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -10.021 2.963 0.682 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -9.010 2.024 0.107 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -7.850 1.538 0.697 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -7.392 1.935 2.069 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -7.151 0.610 -0.184 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -5.988 -0.220 0.172 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.971 -0.400 -0.598 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -4.866 0.293 -1.884 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -5.911 -0.224 -2.821 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -7.261 -0.021 -2.585 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -7.874 -0.499 -3.738 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -9.331 -0.569 -3.997 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -6.959 -0.974 -4.560 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -5.733 -0.808 -3.986 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -7.763 0.585 -1.427 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -9.212 1.446 -1.483 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -6.000 -0.943 1.478 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.175 -1.518 1.982 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -7.148 -2.202 3.201 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -5.951 -2.318 3.907 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -5.924 -3.158 5.408 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -4.775 -1.761 3.405 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.798 -1.079 2.187 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -0.008 0.780 -1.063 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 0.055 0.263 0.374 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 0.150 -1.262 0.509 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.319 -1.927 -0.224 0.00 0.00 +0.003 C BRANCH 32 33 ATOM 33 C LIG 1 2.688 -1.410 0.217 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 3.821 -2.175 -0.466 0.00 0.00 +0.229 C BRANCH 34 35 ATOM 35 O LIG 1 5.090 -1.673 -0.047 0.00 0.00 -0.491 OA BRANCH 35 36 ATOM 36 C LIG 1 5.652 -0.626 -0.707 0.00 0.00 +0.133 A ATOM 37 C LIG 1 6.913 -0.221 -0.296 0.00 0.00 +0.091 A ATOM 38 C LIG 1 7.806 -0.733 0.752 0.00 0.00 +0.258 C ATOM 39 N LIG 1 8.924 0.062 0.743 0.00 0.00 -0.222 N ATOM 40 C LIG 1 8.861 1.003 -0.242 0.00 0.00 +0.255 C ATOM 41 O LIG 1 9.683 1.843 -0.550 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 7.596 -1.702 1.456 0.00 0.00 -0.269 OA ATOM 43 C LIG 1 7.569 0.838 -0.900 0.00 0.00 +0.053 A ATOM 44 C LIG 1 7.018 1.558 -1.941 0.00 0.00 +0.014 A ATOM 45 C LIG 1 5.748 1.176 -2.370 0.00 0.00 +0.004 A ATOM 46 C LIG 1 5.072 0.096 -1.760 0.00 0.00 +0.046 A BRANCH 39 47 ATOM 47 C LIG 1 10.055 -0.146 1.637 0.00 0.00 +0.171 C ATOM 48 C LIG 1 10.353 1.147 2.394 0.00 0.00 +0.240 C ATOM 49 O LIG 1 9.506 1.732 3.068 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 11.612 1.674 2.248 0.00 0.00 -0.255 N ATOM 51 H LIG 1 11.778 2.539 2.744 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 12.510 1.412 1.246 0.00 0.00 +0.219 C ATOM 53 O LIG 1 13.495 2.128 1.084 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 12.205 0.250 0.333 0.00 0.00 +0.098 C ATOM 55 C LIG 1 11.287 -0.768 0.983 0.00 0.00 +0.041 C ENDBRANCH 39 47 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 12