REMARK Name = BDB004209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.901 -1.392 0.832 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.270 -0.818 2.026 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.805 -1.251 2.080 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.053 -0.841 0.802 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.794 -1.387 -0.430 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.267 -0.977 -0.433 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -7.152 -1.375 0.541 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -6.494 -0.462 1.378 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -5.097 -0.456 1.488 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -4.306 -1.355 0.765 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.972 -2.274 -0.060 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.367 -2.288 -0.174 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 -9.224 -0.496 -0.757 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -8.676 -1.331 0.430 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.306 -2.714 0.397 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -9.907 -3.206 -0.769 0.00 0.00 +0.128 A ATOM 17 C LIG 1 -10.498 -4.470 -0.776 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -10.472 -5.253 0.372 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -9.869 -4.791 1.536 0.00 0.00 +0.046 A ATOM 20 O LIG 1 -9.993 -2.508 -1.943 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -9.288 -3.522 1.548 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.170 -1.340 -2.033 0.00 0.00 +0.238 C BRANCH 13 26 ATOM 23 C LIG 1 -7.587 3.519 -1.041 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -6.971 2.463 -1.714 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -7.487 1.166 -1.639 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -8.635 0.899 -0.882 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.242 1.965 -0.200 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -8.725 3.263 -0.280 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 -7.594 5.847 -0.566 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -6.981 4.734 -1.204 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 26 BRANCH 18 31 ATOM 31 O LIG 1 -11.055 -6.485 0.316 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 -10.946 -6.919 1.178 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 1.404 -1.349 0.863 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.220 -0.970 -0.302 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.521 -1.681 -0.310 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.748 -0.838 0.117 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.868 0.348 -0.749 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.132 0.901 -0.884 0.00 0.00 +0.073 A ATOM 39 C LIG 1 7.255 0.269 -0.285 0.00 0.00 +0.147 A ATOM 40 O LIG 1 7.178 -0.917 0.408 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.506 0.851 -0.369 0.00 0.00 +0.025 A ATOM 42 C LIG 1 9.805 0.406 0.203 0.00 0.00 +0.148 C ATOM 43 N LIG 1 10.744 1.381 -0.339 0.00 0.00 -0.281 N ATOM 44 C LIG 1 10.093 2.403 -1.013 0.00 0.00 +0.248 C ATOM 45 O LIG 1 10.561 3.428 -1.469 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.675 2.032 -1.076 0.00 0.00 +0.045 A ATOM 47 C LIG 1 7.632 2.673 -1.710 0.00 0.00 +0.015 A ATOM 48 C LIG 1 6.361 2.093 -1.611 0.00 0.00 +0.027 A ATOM 49 C LIG 1 3.625 0.953 -1.238 0.00 0.00 +0.121 C ATOM 50 C LIG 1 6.025 -1.675 0.017 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.409 0.496 -0.394 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 12.126 1.441 0.121 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.271 2.356 1.346 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.383 2.523 2.181 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.518 2.905 1.542 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.623 3.474 2.370 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.660 2.684 0.815 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.744 3.123 1.190 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.529 1.801 -0.405 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.118 1.845 -0.969 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8