REMARK Name = BDB037693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.646 2.225 0.936 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.390 1.528 0.299 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.317 0.187 -0.033 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.603 -0.185 -0.499 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.392 0.900 -0.561 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.920 -0.634 0.208 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.099 0.361 0.050 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.634 1.936 -0.125 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.905 1.583 0.979 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.848 1.996 1.666 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.054 -1.539 -0.890 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.413 -1.826 -0.911 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -4.536 -0.975 -0.486 0.00 0.00 +0.181 C ATOM 14 C LIG 1 -5.785 -1.845 -0.738 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -5.341 -2.775 -1.869 0.00 0.00 +0.073 C ATOM 16 C LIG 1 -3.886 -3.076 -1.485 0.00 0.00 +0.128 C ATOM 17 O LIG 1 -1.236 -2.411 -1.185 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 N LIG 1 -6.249 -3.888 -2.143 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -7.202 -3.540 -2.248 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -6.233 -4.969 -1.170 0.00 0.00 +0.101 C ENDBRANCH 15 18 BRANCH 13 21 ATOM 21 C LIG 1 -4.491 -0.587 0.940 0.00 0.00 +0.085 C ATOM 22 N LIG 1 -4.481 -0.297 2.066 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -2.188 3.262 -0.379 0.00 0.00 +0.114 C ATOM 24 C LIG 1 -1.255 4.213 -1.131 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -1.956 5.535 -1.437 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -3.054 5.816 -0.568 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -2.826 5.407 0.775 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -2.852 3.888 0.852 0.00 0.00 +0.055 C ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 3.438 -0.196 0.234 0.00 0.00 -0.299 N ATOM 30 H LIG 1 4.006 0.264 0.937 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.034 -0.963 -0.737 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.470 -1.283 -1.776 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.444 -1.375 -0.489 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.247 -1.696 -1.593 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.583 -2.092 -1.419 0.00 0.00 +0.056 A ATOM 36 C LIG 1 8.097 -2.185 -0.116 0.00 0.00 +0.012 A ATOM 37 C LIG 1 7.297 -1.881 0.987 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.973 -1.480 0.803 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.434 -2.451 -2.612 0.00 0.00 +0.417 C ATOM 40 F LIG 1 8.156 -1.697 -3.712 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.768 -2.292 -2.382 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.274 -3.748 -2.993 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 0.810 -1.400 1.524 0.00 0.00 -0.001 C ATOM 44 C LIG 1 1.686 -1.207 2.741 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.826 -2.449 1.907 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 0.103 2.862 3.262 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.469 3.338 1.862 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9