REMARK Name = BDB021052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.109 5.620 0.364 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.694 4.253 0.158 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.642 3.963 -0.805 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.715 3.722 0.961 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.375 2.408 0.685 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.175 1.911 1.363 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.872 0.488 1.053 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.783 -0.362 0.470 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.200 -1.597 0.322 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.954 -1.555 0.760 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.097 0.105 0.092 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.745 -0.285 1.234 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -4.016 1.567 -0.331 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -3.186 4.370 1.860 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.521 0.146 1.795 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.734 0.030 1.060 0.00 0.00 +0.012 A ATOM 17 C LIG 1 2.942 0.469 1.647 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.140 0.371 0.925 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.133 -0.153 -0.366 0.00 0.00 +0.045 A ATOM 20 N LIG 1 2.995 -0.579 -0.954 0.00 0.00 -0.259 NA ATOM 21 C LIG 1 2.934 1.003 2.946 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.746 1.104 3.664 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.844 -0.486 -0.240 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.555 0.677 3.090 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.567 0.783 3.818 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.399 -0.278 -1.187 0.00 0.00 +0.042 C ATOM 27 C LIG 1 6.381 -1.302 -0.594 0.00 0.00 +0.038 C ATOM 28 C LIG 1 7.828 -0.967 -0.941 0.00 0.00 +0.160 C ATOM 29 O LIG 1 7.904 -0.399 -2.242 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 7.308 0.897 -2.323 0.00 0.00 +0.160 C ATOM 31 C LIG 1 6.090 1.068 -1.416 0.00 0.00 +0.038 C ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.822 -2.839 -0.253 0.00 0.00 +0.059 C ATOM 33 C LIG 1 -4.127 -3.252 0.432 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -4.694 -4.498 -0.234 0.00 0.00 +0.160 C ATOM 35 O LIG 1 -4.866 -4.274 -1.634 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -3.622 -4.046 -2.296 0.00 0.00 +0.160 C ATOM 37 C LIG 1 -2.968 -2.773 -1.775 0.00 0.00 +0.039 C ENDBRANCH 9 32 TORSDOF 3