REMARK Name = BDB064204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.093 1.624 0.304 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.254 1.227 0.204 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.467 -0.126 -0.062 0.00 0.00 +0.078 A ATOM 4 C LIG 1 1.777 -0.592 -0.162 0.00 0.00 +0.051 A ATOM 5 C LIG 1 2.914 0.223 -0.020 0.00 0.00 +0.032 A ATOM 6 C LIG 1 2.674 1.576 0.234 0.00 0.00 +0.024 A ATOM 7 N LIG 1 -0.534 -0.995 -0.227 0.00 0.00 -0.227 NA ATOM 8 C LIG 1 -1.788 -0.521 -0.144 0.00 0.00 +0.162 A ATOM 9 C LIG 1 1.373 2.079 0.341 0.00 0.00 +0.015 A ATOM 10 N LIG 1 -2.099 0.751 0.131 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 4.197 -0.287 -0.125 0.00 0.00 -0.327 N ATOM 12 C LIG 1 4.469 -1.543 -0.848 0.00 0.00 +0.120 C ATOM 13 C LIG 1 5.900 -1.555 -1.439 0.00 0.00 +0.103 C ATOM 14 N LIG 1 6.997 -1.312 -0.479 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 7.628 -2.557 -0.049 0.00 0.00 +0.105 C ATOM 16 C LIG 1 6.528 -0.537 0.690 0.00 0.00 +0.103 C ATOM 17 C LIG 1 5.374 0.444 0.376 0.00 0.00 +0.120 C ENDBRANCH 5 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.904 -1.467 -0.353 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -4.240 -1.023 -0.402 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -5.301 -1.912 -0.599 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -5.046 -3.272 -0.735 0.00 0.00 +0.159 A ATOM 22 C LIG 1 -3.737 -3.744 -0.719 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -2.680 -2.848 -0.523 0.00 0.00 +0.015 A BRANCH 21 24 ATOM 24 O LIG 1 -6.115 -4.099 -0.942 0.00 0.00 -0.322 OA BRANCH 24 25 ATOM 25 S LIG 1 -6.378 -5.322 0.106 0.00 0.00 +0.292 S ATOM 26 F LIG 1 -5.860 -4.818 1.526 0.00 0.00 -0.027 F ATOM 27 O LIG 1 -7.809 -5.489 0.266 0.00 0.00 -0.103 OA ATOM 28 O LIG 1 -5.522 -6.441 -0.240 0.00 0.00 -0.103 OA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 8 18 BRANCH 1 29 ATOM 29 N LIG 1 -1.395 2.976 0.614 0.00 0.00 -0.282 N ATOM 30 H LIG 1 -0.857 3.265 1.420 0.00 0.00 +0.155 HD BRANCH 29 36 ATOM 31 C LIG 1 -5.024 6.323 0.936 0.00 0.00 +0.065 C ATOM 32 C LIG 1 -4.123 5.202 0.596 0.00 0.00 +0.035 A ATOM 33 N LIG 1 -4.392 4.325 -0.416 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -5.190 4.312 -1.041 0.00 0.00 +0.189 HD ATOM 35 N LIG 1 -3.452 3.386 -0.579 0.00 0.00 -0.158 NA ATOM 36 C LIG 1 -2.551 3.636 0.374 0.00 0.00 +0.146 A ATOM 37 C LIG 1 -2.923 4.780 1.125 0.00 0.00 +0.068 A ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 6