REMARK Name = BDB039524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.356 0.181 -0.646 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.335 -1.197 -0.794 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -6.278 -1.945 -0.964 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.936 -1.617 -0.662 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.391 -2.892 -0.762 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.010 -3.031 -0.586 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.246 -1.895 -0.303 0.00 0.00 +0.004 A ATOM 8 C LIG 1 0.236 -1.753 -0.131 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.870 -2.798 0.794 0.00 0.00 +0.030 C ATOM 10 C LIG 1 2.389 -2.632 0.871 0.00 0.00 +0.086 C ATOM 11 N LIG 1 2.977 -2.711 -0.469 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 2.462 -1.681 -1.373 0.00 0.00 +0.086 C ATOM 13 C LIG 1 0.938 -1.774 -1.502 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.239 -0.339 0.504 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -0.952 0.370 0.079 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -1.833 -0.636 -0.196 0.00 0.00 +0.130 A ATOM 17 C LIG 1 -3.178 -0.482 -0.384 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.036 0.729 -0.340 0.00 0.00 +0.148 C ENDROOT BRANCH 1 25 ATOM 19 O LIG 1 -9.096 3.950 0.817 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.385 3.036 0.411 0.00 0.00 +0.219 C ATOM 21 N LIG 1 -7.520 3.226 -0.637 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -7.475 4.168 -0.999 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -6.532 2.373 -1.075 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -5.697 2.769 -1.884 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -6.599 0.938 -0.529 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -7.084 0.963 0.921 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -8.440 1.647 0.998 0.00 0.00 +0.098 C ENDBRANCH 1 25 BRANCH 11 28 ATOM 28 C LIG 1 4.449 -2.776 -0.441 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 C LIG 1 5.136 -1.572 0.094 0.00 0.00 +0.152 A ATOM 30 O LIG 1 5.351 -1.536 1.434 0.00 0.00 -0.358 OA ATOM 31 N LIG 1 5.989 -0.362 1.768 0.00 0.00 -0.078 NA ATOM 32 C LIG 1 6.179 0.316 0.623 0.00 0.00 +0.114 A ATOM 33 C LIG 1 5.652 -0.429 -0.468 0.00 0.00 +0.077 A BRANCH 32 34 ATOM 34 C LIG 1 6.842 1.625 0.604 0.00 0.00 +0.004 A ATOM 35 C LIG 1 7.371 2.174 1.786 0.00 0.00 +0.011 A ATOM 36 C LIG 1 8.005 3.421 1.780 0.00 0.00 +0.020 A ATOM 37 C LIG 1 8.117 4.134 0.590 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 8.896 5.667 0.579 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 7.600 3.610 -0.592 0.00 0.00 +0.020 A ATOM 40 C LIG 1 6.966 2.362 -0.585 0.00 0.00 +0.011 A ENDBRANCH 32 34 ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 4