REMARK Name = BDB035200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.815 -0.075 -1.842 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.847 -0.216 -2.846 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.340 0.695 -1.282 0.00 0.00 +0.079 A ATOM 4 N LIG 1 4.264 1.715 -0.401 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 3.036 2.080 -0.017 0.00 0.00 +0.223 A ATOM 6 N LIG 1 1.884 1.543 -0.436 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 1.969 0.555 -1.340 0.00 0.00 +0.128 A ATOM 8 C LIG 1 3.198 0.091 -1.781 0.00 0.00 +0.072 A BRANCH 3 13 ATOM 9 C LIG 1 7.649 -2.858 -2.596 0.00 0.00 +0.047 C ATOM 10 C LIG 1 7.362 -1.400 -2.351 0.00 0.00 -0.010 A ATOM 11 C LIG 1 6.062 -1.024 -1.955 0.00 0.00 +0.136 A ATOM 12 F LIG 1 5.140 -1.992 -1.814 0.00 0.00 -0.205 F ATOM 13 C LIG 1 5.704 0.305 -1.688 0.00 0.00 +0.036 A ATOM 14 C LIG 1 6.714 1.270 -1.814 0.00 0.00 +0.013 A ATOM 15 C LIG 1 8.009 0.925 -2.217 0.00 0.00 +0.006 A ATOM 16 C LIG 1 8.351 -0.405 -2.516 0.00 0.00 -0.022 A BRANCH 16 17 ATOM 17 C LIG 1 9.771 -0.753 -2.949 0.00 0.00 +0.101 C ATOM 18 C LIG 1 10.344 0.211 -3.995 0.00 0.00 +0.033 C BRANCH 17 19 ATOM 19 N LIG 1 10.626 -0.817 -1.781 0.00 0.00 -0.301 N ATOM 20 H LIG 1 10.436 -0.213 -0.987 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 11.796 -1.555 -1.751 0.00 0.00 +0.302 C ATOM 22 O LIG 1 12.136 -2.271 -2.690 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 12.554 -1.388 -0.529 0.00 0.00 +0.313 A ATOM 24 O LIG 1 13.710 -2.087 -0.348 0.00 0.00 -0.328 OA ATOM 25 N LIG 1 14.202 -1.715 0.905 0.00 0.00 -0.060 NA ATOM 26 C LIG 1 13.302 -0.822 1.344 0.00 0.00 +0.178 A ATOM 27 N LIG 1 12.252 -0.598 0.484 0.00 0.00 -0.187 NA BRANCH 26 28 ATOM 28 C LIG 1 13.406 -0.155 2.694 0.00 0.00 +0.025 C ATOM 29 C LIG 1 12.608 1.165 2.713 0.00 0.00 +0.019 C ATOM 30 C LIG 1 14.872 0.174 3.042 0.00 0.00 +0.019 C ATOM 31 C LIG 1 12.833 -1.090 3.775 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 21 23 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 32 ATOM 32 C LIG 1 -0.522 0.150 -1.514 0.00 0.00 +0.124 A ATOM 33 N LIG 1 -1.399 -0.007 -2.523 0.00 0.00 -0.238 NA ATOM 34 C LIG 1 -2.718 0.173 -2.243 0.00 0.00 +0.136 A ATOM 35 C LIG 1 -3.266 0.468 -0.989 0.00 0.00 +0.048 A ATOM 36 C LIG 1 -2.318 0.622 0.024 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -0.951 0.454 -0.231 0.00 0.00 +0.045 A BRANCH 35 38 ATOM 38 N LIG 1 -4.646 0.633 -0.799 0.00 0.00 -0.326 N ATOM 39 C LIG 1 -5.492 -0.448 -1.361 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -6.992 -0.069 -1.319 0.00 0.00 +0.103 C ATOM 41 N LIG 1 -7.502 0.361 0.002 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 -6.629 1.452 0.489 0.00 0.00 +0.103 C ATOM 43 C LIG 1 -5.114 1.134 0.510 0.00 0.00 +0.120 C BRANCH 41 44 ATOM 44 C LIG 1 -7.603 -0.775 0.936 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -8.446 -0.494 2.197 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 -9.926 -0.366 1.925 0.00 0.00 -0.046 A ATOM 47 C LIG 1 -10.471 0.845 1.495 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -11.843 0.963 1.236 0.00 0.00 +0.024 A ATOM 49 C LIG 1 -12.714 -0.123 1.396 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -12.153 -1.337 1.824 0.00 0.00 +0.024 A ATOM 51 C LIG 1 -10.780 -1.459 2.082 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 -14.125 0.005 1.151 0.00 0.00 -0.255 N ATOM 53 C LIG 1 -14.642 0.924 0.231 0.00 0.00 +0.313 C ATOM 54 O LIG 1 -14.008 1.720 -0.457 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 -16.011 0.908 0.092 0.00 0.00 -0.240 N ATOM 56 H LIG 1 -16.374 1.559 -0.590 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 -16.914 0.443 1.005 0.00 0.00 +0.222 C ATOM 58 O LIG 1 -18.107 0.722 0.931 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -16.340 -0.339 2.144 0.00 0.00 +0.115 C ATOM 60 C LIG 1 -15.044 -0.987 1.702 0.00 0.00 +0.124 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 1 32 TORSDOF 12