REMARK Name = BDB007647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.241 -1.249 -2.781 0.00 0.00 -0.033 A ATOM 2 C LIG 1 0.992 -1.830 -2.505 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.164 -1.369 -3.151 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.064 -0.348 -4.104 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.173 0.228 -4.390 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.317 -0.216 -3.728 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.513 -1.936 -2.868 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -1.701 -2.485 -1.616 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -0.986 -2.386 -0.910 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.404 -1.859 -3.706 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.979 -3.044 -1.212 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 -4.115 -2.022 -1.044 0.00 0.00 +0.145 C BRANCH 12 13 ATOM 13 O LIG 1 -5.247 -2.687 -0.458 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 -5.780 -1.962 -0.067 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 -3.718 -0.846 -0.124 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 N LIG 1 -4.886 -0.006 0.234 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 -4.535 0.855 1.386 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -5.601 1.870 1.737 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -6.570 2.254 0.794 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -7.531 3.216 1.133 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.511 3.817 2.391 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.541 3.452 3.322 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.612 1.585 -0.555 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -5.589 2.486 2.998 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -5.305 0.852 -0.891 0.00 0.00 +0.089 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 3.492 -1.731 -2.074 0.00 0.00 +0.119 C BRANCH 26 30 ATOM 27 N LIG 1 5.549 1.015 0.472 0.00 0.00 -0.292 NA ATOM 28 C LIG 1 6.102 -0.331 0.327 0.00 0.00 +0.100 C ATOM 29 C LIG 1 5.519 -1.094 -0.896 0.00 0.00 +0.100 C ATOM 30 N LIG 1 4.169 -0.671 -1.320 0.00 0.00 -0.296 NA ATOM 31 C LIG 1 3.400 -0.204 -0.157 0.00 0.00 +0.100 C ATOM 32 C LIG 1 4.078 0.995 0.555 0.00 0.00 +0.100 C BRANCH 27 33 ATOM 33 C LIG 1 6.178 1.828 1.524 0.00 0.00 +0.180 C BRANCH 33 37 ATOM 34 C LIG 1 7.730 0.267 4.639 0.00 0.00 +0.128 C ATOM 35 N LIG 1 7.500 0.959 3.395 0.00 0.00 -0.317 N ATOM 36 H LIG 1 8.286 1.097 2.773 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 6.221 1.145 2.902 0.00 0.00 +0.227 C ATOM 38 O LIG 1 5.216 0.787 3.512 0.00 0.00 -0.274 OA ENDBRANCH 33 37 ENDBRANCH 27 33 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 10