REMARK Name = BDB022044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.059 -1.708 0.511 0.00 0.00 +0.078 C ATOM 2 C LIG 1 1.827 -1.084 1.899 0.00 0.00 +0.032 C ATOM 3 C LIG 1 0.380 -1.200 2.361 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -0.540 -0.598 1.402 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -1.729 -0.049 1.886 0.00 0.00 +0.252 C ATOM 6 O LIG 1 -2.046 -0.115 3.071 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.229 -0.755 -0.022 0.00 0.00 +0.109 C ATOM 8 C LIG 1 0.748 -1.900 -0.269 0.00 0.00 +0.032 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.581 0.626 0.926 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -3.925 0.426 0.639 0.00 0.00 +0.153 A ATOM 11 N LIG 1 -4.250 1.324 -0.372 0.00 0.00 -0.215 N ATOM 12 N LIG 1 -3.274 2.267 -0.505 0.00 0.00 -0.172 NA ATOM 13 C LIG 1 -2.257 1.797 0.212 0.00 0.00 +0.150 A BRANCH 11 14 ATOM 14 C LIG 1 -5.305 1.312 -1.335 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -5.624 2.501 -2.010 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -6.636 2.517 -2.972 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -7.323 1.345 -3.281 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.991 0.154 -2.639 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.979 0.131 -1.675 0.00 0.00 +0.028 A ENDBRANCH 11 14 BRANCH 10 20 ATOM 20 N LIG 1 -4.814 -0.457 1.258 0.00 0.00 -0.307 N ATOM 21 C LIG 1 -6.176 -0.273 1.427 0.00 0.00 +0.092 A ATOM 22 C LIG 1 -6.713 -1.359 2.082 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -5.651 -2.241 2.357 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -4.504 -1.662 1.861 0.00 0.00 +0.092 A ENDBRANCH 10 20 ENDBRANCH 5 9 BRANCH 1 27 ATOM 25 N LIG 1 4.327 -0.887 0.271 0.00 0.00 -0.285 N ATOM 26 H LIG 1 4.456 -1.472 1.087 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 3.056 -0.853 -0.280 0.00 0.00 +0.220 C ATOM 28 O LIG 1 2.712 -0.221 -1.272 0.00 0.00 -0.275 OA BRANCH 25 32 ATOM 29 C LIG 1 7.875 1.075 -0.938 0.00 0.00 +0.120 A ATOM 30 C LIG 1 7.853 0.229 0.169 0.00 0.00 +0.047 A ATOM 31 C LIG 1 6.662 -0.407 0.544 0.00 0.00 +0.027 A ATOM 32 C LIG 1 5.478 -0.208 -0.179 0.00 0.00 +0.034 A ATOM 33 C LIG 1 5.506 0.640 -1.284 0.00 0.00 +0.027 A ATOM 34 C LIG 1 6.697 1.274 -1.658 0.00 0.00 +0.047 A BRANCH 29 36 ATOM 35 C LIG 1 10.184 1.588 -0.708 0.00 0.00 +0.277 C ATOM 36 O LIG 1 8.961 1.755 -1.412 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 25 32 ENDBRANCH 1 27 TORSDOF 6