REMARK Name = BDB043245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.286 0.016 -2.035 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.007 0.203 -2.465 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.190 1.172 -2.702 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.062 0.978 -2.092 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.159 -0.679 -2.419 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.523 -1.197 -3.833 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.314 -0.287 -4.803 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.796 -1.101 -6.027 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.663 -1.473 -6.982 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.865 -0.248 -7.423 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.387 0.586 -6.236 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.542 0.945 -5.304 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.348 0.009 -1.692 0.00 0.00 +0.144 C BRANCH 13 14 ATOM 14 O LIG 1 2.466 1.365 -2.154 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 3.416 1.559 -2.265 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.190 0.054 -0.161 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 S LIG 1 2.210 -1.567 0.697 0.00 0.00 -0.149 S BRANCH 17 18 ATOM 18 C LIG 1 3.844 -2.207 0.199 0.00 0.00 +0.164 C BRANCH 18 19 ATOM 19 C LIG 1 4.962 -1.246 0.550 0.00 0.00 +0.223 C ATOM 20 N LIG 1 5.098 -0.986 1.896 0.00 0.00 -0.313 N ATOM 21 H LIG 1 4.327 -1.238 2.510 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.692 -0.763 -0.311 0.00 0.00 -0.275 OA BRANCH 20 23 ATOM 23 C LIG 1 6.114 -0.080 2.399 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 5.755 1.408 2.185 0.00 0.00 +0.103 C BRANCH 24 25 ATOM 25 N LIG 1 6.749 2.416 2.588 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 7.953 2.406 1.735 0.00 0.00 +0.112 C ATOM 27 C LIG 1 8.940 3.509 2.160 0.00 0.00 +0.175 C ATOM 28 O LIG 1 9.318 3.364 3.535 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.153 3.432 4.372 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.144 2.326 4.005 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -1.757 -1.361 -1.526 0.00 0.00 +0.165 C BRANCH 31 33 ATOM 32 C LIG 1 -3.067 -1.017 0.560 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -3.026 -1.195 -0.808 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.769 -0.778 -1.361 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -2.067 -1.119 1.271 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -4.473 -0.737 1.125 0.00 0.00 +0.166 C BRANCH 36 38 ATOM 37 C LIG 1 -5.606 -1.262 3.255 0.00 0.00 +0.401 C ATOM 38 N LIG 1 -4.475 -0.998 2.555 0.00 0.00 -0.269 N ATOM 39 H LIG 1 -3.636 -0.782 3.084 0.00 0.00 +0.153 HD ATOM 40 O LIG 1 -6.707 -1.431 2.753 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 O LIG 1 -5.313 -1.292 4.573 0.00 0.00 -0.445 OA BRANCH 41 43 ATOM 42 C LIG 1 -6.902 -2.969 5.412 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -6.342 -1.550 5.561 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -5.616 -1.449 6.912 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -7.447 -0.490 5.512 0.00 0.00 +0.055 C ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 46 ATOM 46 C LIG 1 -4.988 0.668 0.764 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -4.348 1.800 1.536 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -3.145 2.378 1.104 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -2.570 3.430 1.818 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -3.188 3.918 2.967 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.385 3.353 3.404 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.959 2.296 2.697 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 36 46 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 53 ATOM 53 C LIG 1 -1.899 -2.404 -2.644 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -3.027 -2.175 -3.599 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -3.950 -3.150 -3.898 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -3.964 -4.094 -3.539 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -4.825 -2.634 -4.811 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -4.522 -1.395 -5.117 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -3.409 -1.096 -4.370 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 22