REMARK Name = BDB039525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.739 -0.510 -0.625 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.113 -1.502 -1.369 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.594 -2.202 -2.239 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.722 -1.566 -0.909 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.705 -2.426 -1.308 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.446 -2.271 -0.719 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.267 -1.274 0.245 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.027 -0.855 0.974 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.768 -2.018 1.581 0.00 0.00 +0.030 C ATOM 10 C LIG 1 2.064 -1.530 2.232 0.00 0.00 +0.086 C ATOM 11 N LIG 1 2.927 -0.760 1.327 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.197 0.371 0.735 0.00 0.00 +0.086 C ATOM 13 C LIG 1 0.879 -0.014 0.053 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.706 0.013 2.065 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -1.977 0.495 1.561 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -2.315 -0.436 0.621 0.00 0.00 +0.130 A ATOM 17 C LIG 1 -3.546 -0.566 0.044 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.799 0.205 0.234 0.00 0.00 +0.148 C ENDROOT BRANCH 1 25 ATOM 19 O LIG 1 -10.029 2.854 -1.194 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.194 1.955 -1.173 0.00 0.00 +0.219 C ATOM 21 N LIG 1 -8.135 1.950 -2.045 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -8.062 2.774 -2.628 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -6.960 1.250 -1.887 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -5.934 1.631 -2.445 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -7.053 0.008 -0.984 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -7.901 0.345 0.239 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -9.283 0.792 -0.212 0.00 0.00 +0.098 C ENDBRANCH 1 25 BRANCH 11 28 ATOM 28 C LIG 1 3.581 -1.620 0.324 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 C LIG 1 4.748 -0.943 -0.323 0.00 0.00 +0.024 A ATOM 30 S LIG 1 4.970 -0.962 -2.013 0.00 0.00 +0.009 S ATOM 31 N LIG 1 6.376 -0.097 -2.018 0.00 0.00 -0.210 NA ATOM 32 C LIG 1 6.716 0.236 -0.767 0.00 0.00 +0.080 A ATOM 33 C LIG 1 5.803 -0.249 0.237 0.00 0.00 +0.042 A BRANCH 32 34 ATOM 34 C LIG 1 7.937 1.022 -0.522 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.095 1.770 0.656 0.00 0.00 +0.011 A ATOM 36 C LIG 1 9.261 2.511 0.880 0.00 0.00 +0.020 A ATOM 37 C LIG 1 10.277 2.513 -0.072 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 11.709 3.425 0.206 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 10.138 1.783 -1.248 0.00 0.00 +0.020 A ATOM 40 C LIG 1 8.973 1.042 -1.472 0.00 0.00 +0.011 A ENDBRANCH 32 34 ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 4