REMARK Name = BDB020395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.246 -0.006 -0.632 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.006 -0.480 0.030 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.894 0.448 0.522 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.593 1.648 0.573 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.157 -1.932 0.158 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -1.095 -2.747 -0.203 0.00 0.00 +0.128 C ATOM 7 N LIG 1 -1.595 -2.358 -1.517 0.00 0.00 -0.282 N ATOM 8 C LIG 1 -1.687 -0.914 -1.799 0.00 0.00 +0.141 C ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.227 -3.234 -2.356 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -2.291 -4.511 -1.905 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -3.037 -5.241 -2.877 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -3.310 -4.228 -3.987 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -2.626 -4.602 -5.296 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -2.748 -2.955 -3.505 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -4.288 -5.807 -2.236 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -4.586 -7.173 -2.362 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -5.743 -7.704 -1.788 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.616 -6.879 -1.082 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.333 -5.522 -0.947 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.177 -4.989 -1.520 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 7 9 BRANCH 1 23 ATOM 21 N LIG 1 -2.021 0.986 1.481 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -1.135 1.485 1.411 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -2.390 0.227 0.388 0.00 0.00 +0.235 C ATOM 24 O LIG 1 -3.546 -0.144 0.206 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.981 1.470 2.442 0.00 0.00 +0.139 C BRANCH 25 30 ATOM 26 C LIG 1 -4.856 4.378 0.818 0.00 0.00 +0.132 A ATOM 27 C LIG 1 -4.203 5.471 1.406 0.00 0.00 +0.078 A ATOM 28 C LIG 1 -3.165 5.270 2.329 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -2.771 3.977 2.671 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.417 2.873 2.101 0.00 0.00 -0.027 A ATOM 31 C LIG 1 -4.449 3.085 1.168 0.00 0.00 +0.051 A BRANCH 27 32 ATOM 32 C LIG 1 -4.608 6.865 1.098 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -5.768 7.247 1.144 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -3.588 7.721 0.773 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -3.872 8.629 0.429 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -2.686 7.368 0.484 0.00 0.00 +0.145 HD ENDBRANCH 27 32 BRANCH 26 38 ATOM 37 C LIG 1 -6.714 3.595 -0.450 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -5.816 4.647 -0.119 0.00 0.00 -0.494 OA ENDBRANCH 26 38 ENDBRANCH 25 30 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 3 39 ATOM 39 C LIG 1 2.280 -0.031 1.030 0.00 0.00 +0.141 C BRANCH 39 40 ATOM 40 N LIG 1 2.585 0.656 2.312 0.00 0.00 -0.303 NA ATOM 41 H LIG 1 2.409 1.653 2.159 0.00 0.00 +0.123 HD BRANCH 40 42 ATOM 42 C LIG 1 1.775 0.188 3.449 0.00 0.00 +0.054 C ATOM 43 C LIG 1 2.249 -1.210 3.896 0.00 0.00 +0.019 C ATOM 44 C LIG 1 2.008 -1.441 5.384 0.00 0.00 +0.006 C ATOM 45 C LIG 1 2.828 -0.461 6.250 0.00 0.00 +0.003 C ATOM 46 C LIG 1 3.006 0.908 5.559 0.00 0.00 +0.006 C ATOM 47 C LIG 1 1.857 1.212 4.602 0.00 0.00 +0.019 C BRANCH 45 48 ATOM 48 C LIG 1 2.207 -0.288 7.649 0.00 0.00 +0.081 C BRANCH 48 49 ATOM 49 N LIG 1 2.107 -1.558 8.361 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 3.036 -1.962 8.473 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 1.756 -1.390 9.304 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C LIG 1 3.358 0.390 0.012 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 3.266 -0.392 -1.304 0.00 0.00 +0.003 C BRANCH 53 54 ATOM 54 C LIG 1 4.383 -0.039 -2.293 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C LIG 1 4.264 1.388 -2.851 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N LIG 1 5.221 1.648 -3.936 0.00 0.00 -0.302 NA ATOM 57 C LIG 1 4.932 2.916 -4.611 0.00 0.00 +0.084 C ATOM 58 C LIG 1 5.744 3.026 -5.907 0.00 0.00 +0.015 C ATOM 59 C LIG 1 7.162 2.468 -5.782 0.00 0.00 +0.002 C ATOM 60 C LIG 1 7.598 2.409 -4.326 0.00 0.00 +0.015 C ATOM 61 C LIG 1 6.621 1.580 -3.481 0.00 0.00 +0.084 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 3 39 TORSDOF 17