REMARK Name = BDB031186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.294 -0.175 1.511 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.929 0.904 2.077 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -2.822 0.856 2.559 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.170 2.013 1.847 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -0.041 1.571 1.184 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -0.150 0.204 0.969 0.00 0.00 -0.226 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.077 2.430 0.750 0.00 0.00 +0.266 C ATOM 8 N LIG 1 2.300 1.828 0.417 0.00 0.00 -0.296 N ATOM 9 C LIG 1 3.389 2.685 -0.033 0.00 0.00 +0.110 C ATOM 10 C LIG 1 4.307 1.980 -1.027 0.00 0.00 +0.050 C ATOM 11 C LIG 1 4.767 0.594 -0.551 0.00 0.00 +0.122 C ATOM 12 C LIG 1 4.131 0.194 0.777 0.00 0.00 +0.050 C ATOM 13 C LIG 1 2.631 0.446 0.758 0.00 0.00 +0.110 C ATOM 14 O LIG 1 0.934 3.654 0.692 0.00 0.00 -0.268 OA BRANCH 11 15 ATOM 15 O LIG 1 6.186 0.563 -0.363 0.00 0.00 -0.372 OA BRANCH 15 16 ATOM 16 C LIG 1 6.913 0.392 -1.580 0.00 0.00 +0.195 C BRANCH 16 17 ATOM 17 C LIG 1 8.391 0.489 -1.293 0.00 0.00 -0.022 A ATOM 18 C LIG 1 9.282 -0.474 -1.785 0.00 0.00 +0.006 A ATOM 19 C LIG 1 10.652 -0.366 -1.538 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.148 0.711 -0.803 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.274 1.681 -0.317 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.904 1.573 -0.565 0.00 0.00 +0.006 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 25 ATOM 23 C LIG 1 -4.305 -1.096 1.530 0.00 0.00 +0.227 C ATOM 24 N LIG 1 -3.181 -1.652 0.941 0.00 0.00 -0.288 N ATOM 25 C LIG 1 -1.861 -1.568 1.588 0.00 0.00 +0.144 C ATOM 26 C LIG 1 -0.977 -2.572 0.826 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -1.974 -3.551 0.234 0.00 0.00 +0.134 C ATOM 28 C LIG 1 -3.160 -2.654 -0.119 0.00 0.00 +0.140 C ATOM 29 O LIG 1 -4.209 -0.463 2.587 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 O LIG 1 -2.341 -4.507 1.227 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.891 -5.186 0.800 0.00 0.00 +0.210 HD ENDBRANCH 27 30 BRANCH 23 32 ATOM 32 C LIG 1 -5.656 -1.219 0.796 0.00 0.00 +0.146 C BRANCH 32 36 ATOM 33 C LIG 1 -5.640 0.990 -2.139 0.00 0.00 +0.255 A ATOM 34 N LIG 1 -5.482 1.856 -1.138 0.00 0.00 -0.040 NA ATOM 35 O LIG 1 -5.468 1.082 0.012 0.00 0.00 -0.355 OA ATOM 36 C LIG 1 -5.626 -0.230 -0.325 0.00 0.00 +0.153 A ATOM 37 C LIG 1 -5.740 -0.336 -1.691 0.00 0.00 +0.115 A BRANCH 33 39 ATOM 38 C LIG 1 -5.592 2.794 -3.611 0.00 0.00 +0.279 C ATOM 39 O LIG 1 -5.707 1.386 -3.426 0.00 0.00 -0.478 OA ENDBRANCH 33 39 ENDBRANCH 32 36 BRANCH 32 40 ATOM 40 C LIG 1 -6.863 -0.988 1.750 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -6.940 -2.100 2.806 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -8.200 -0.944 0.996 0.00 0.00 +0.008 C ENDBRANCH 32 40 ENDBRANCH 23 32 ENDBRANCH 1 25 TORSDOF 10