REMARK Name = BDB025678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 0.665 -0.222 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.944 -0.374 -1.107 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.025 -1.305 -1.485 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.323 -1.241 -0.974 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.188 -2.193 -1.361 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.727 -0.246 -0.076 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.764 0.712 0.284 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.274 -0.432 -1.555 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.577 -0.910 -2.915 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -2.928 -2.428 -2.998 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.395 -2.707 -4.436 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -3.938 -2.860 -1.983 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -4.161 -4.311 -2.041 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.486 -2.435 -0.622 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.499 -2.798 0.476 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.253 -0.900 -0.550 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.095 -0.192 0.462 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.388 0.125 1.773 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.635 0.183 2.295 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.670 -0.085 1.483 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.494 -0.401 0.190 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.228 -0.448 -0.284 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.968 0.001 1.988 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.951 -0.796 1.239 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.358 -0.571 1.813 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.405 -0.843 3.223 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.500 0.030 3.918 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.050 -0.166 3.447 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.445 2.714 0.932 0.00 0.00 +0.253 C ATOM 30 N LIG 1 -1.513 1.655 0.063 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.362 1.552 -0.492 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.487 2.959 1.664 0.00 0.00 -0.270 OA BRANCH 29 34 ATOM 33 C LIG 1 -3.803 3.576 0.049 0.00 0.00 +0.139 A ATOM 34 C LIG 1 -2.682 3.583 0.996 0.00 0.00 +0.095 A ATOM 35 C LIG 1 -2.720 4.447 2.029 0.00 0.00 +0.102 A ATOM 36 N LIG 1 -3.782 5.297 2.211 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.791 5.939 2.995 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -4.869 5.347 1.380 0.00 0.00 +0.252 A ATOM 39 O LIG 1 -5.812 6.107 1.558 0.00 0.00 -0.268 OA ATOM 40 C LIG 1 -4.844 4.413 0.231 0.00 0.00 +0.116 A BRANCH 33 42 ATOM 41 C LIG 1 -4.698 2.660 -1.988 0.00 0.00 +0.277 C ATOM 42 O LIG 1 -3.681 2.679 -0.990 0.00 0.00 -0.494 OA ENDBRANCH 33 42 ENDBRANCH 29 34 ENDBRANCH 1 30 TORSDOF 6