REMARK Name = BDB059049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.587 -0.215 -0.190 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.159 -1.396 0.340 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.915 -1.714 1.690 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.136 -0.891 2.505 0.00 0.00 +0.143 A ATOM 5 C LIG 1 -0.534 0.261 1.966 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -0.753 0.570 0.619 0.00 0.00 +0.052 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.729 1.260 -2.251 0.00 0.00 +0.241 C ATOM 8 N LIG 1 -1.818 0.101 -1.544 0.00 0.00 -0.280 N ATOM 9 H LIG 1 -2.088 -0.679 -2.125 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -1.710 1.232 -3.482 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -2.641 2.920 -0.663 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -1.721 2.576 -1.574 0.00 0.00 +0.060 C ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 2 13 ATOM 13 N LIG 1 -2.980 -2.297 -0.365 0.00 0.00 -0.330 N ATOM 14 C LIG 1 -2.237 -3.225 -1.216 0.00 0.00 +0.129 C BRANCH 13 15 ATOM 15 C LIG 1 -4.262 -1.790 -0.901 0.00 0.00 +0.120 C BRANCH 15 16 ATOM 16 C LIG 1 -5.308 -1.489 0.203 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 N LIG 1 -6.137 -2.642 0.627 0.00 0.00 -0.307 NA ATOM 18 C LIG 1 -7.194 -2.187 1.534 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.336 -3.677 1.281 0.00 0.00 +0.104 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 4 20 ATOM 20 O LIG 1 -0.881 -1.116 3.839 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -1.456 -2.279 4.420 0.00 0.00 +0.277 C ENDBRANCH 4 20 BRANCH 5 22 ATOM 22 N LIG 1 0.278 1.052 2.795 0.00 0.00 -0.281 N ATOM 23 H LIG 1 0.203 0.827 3.780 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 1.450 1.764 2.567 0.00 0.00 +0.221 A ATOM 25 N LIG 1 2.039 1.802 1.356 0.00 0.00 -0.196 NA ATOM 26 C LIG 1 3.235 2.427 1.247 0.00 0.00 +0.164 A ATOM 27 C LIG 1 3.802 3.078 2.332 0.00 0.00 +0.181 A ATOM 28 F LIG 1 4.971 3.726 2.244 0.00 0.00 -0.200 F ATOM 29 C LIG 1 3.127 3.008 3.519 0.00 0.00 +0.156 A ATOM 30 N LIG 1 1.966 2.346 3.665 0.00 0.00 -0.220 NA BRANCH 26 31 ATOM 31 N LIG 1 3.962 2.455 0.023 0.00 0.00 -0.296 N ATOM 32 H LIG 1 4.962 2.329 0.242 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 3.612 1.910 -1.232 0.00 0.00 +0.043 A ATOM 34 C LIG 1 4.596 1.327 -2.061 0.00 0.00 +0.032 A ATOM 35 C LIG 1 4.237 0.833 -3.329 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.925 0.923 -3.784 0.00 0.00 +0.001 A ATOM 37 C LIG 1 1.958 1.510 -2.979 0.00 0.00 +0.002 A ATOM 38 C LIG 1 2.300 1.999 -1.716 0.00 0.00 +0.024 A BRANCH 34 39 ATOM 39 P LIG 1 6.281 1.182 -1.530 0.00 0.00 +0.112 P ATOM 40 O LIG 1 6.563 1.721 -0.145 0.00 0.00 -0.317 OA ATOM 41 C LIG 1 7.350 1.991 -2.726 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.787 -0.539 -1.623 0.00 0.00 +0.086 C ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 12