REMARK Name = BDB040187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.503 1.067 -1.507 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.324 0.486 -1.256 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.417 1.136 -0.512 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.676 2.424 -0.036 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.880 3.103 -0.327 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -2.800 2.357 -1.082 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.801 0.487 -0.217 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.144 -0.792 -0.655 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.562 -1.604 -1.351 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.478 -1.075 -0.108 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.247 -2.215 -0.257 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.500 -2.247 0.369 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.940 -1.122 1.111 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.144 0.031 1.253 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.901 0.027 0.628 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.845 1.084 0.592 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.615 1.227 2.035 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.713 2.341 1.257 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.831 1.065 2.621 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.753 1.556 3.037 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.399 -3.456 0.231 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.495 -3.160 -0.690 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.101 -2.988 -1.616 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.550 -4.191 -0.674 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.710 -3.655 -1.565 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.316 -2.987 -0.315 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.486 -3.963 0.545 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.088 -5.594 -1.006 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -2.161 4.637 0.224 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -2.152 4.751 1.790 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -1.202 5.953 1.693 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -0.907 5.590 0.230 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -3.411 5.237 -0.473 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -3.763 6.650 -0.149 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.615 7.723 -0.992 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.112 7.726 -2.338 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -4.067 8.809 -0.308 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -4.485 8.436 0.878 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -4.308 7.077 0.973 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.390 0.300 -2.257 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -2.875 -0.573 -2.392 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.694 0.044 -1.651 0.00 0.00 +0.138 C BRANCH 42 45 ATOM 43 C LIG 1 -4.320 -3.137 0.446 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -4.404 -2.264 -0.648 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -4.607 -0.886 -0.462 0.00 0.00 -0.030 A ATOM 46 C LIG 1 -4.707 -0.386 0.843 0.00 0.00 +0.005 A ATOM 47 C LIG 1 -4.623 -1.246 1.938 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.431 -2.612 1.740 0.00 0.00 +0.005 A BRANCH 43 49 ATOM 49 C LIG 1 -4.079 -4.617 0.234 0.00 0.00 +0.119 C BRANCH 49 51 ATOM 50 C LIG 1 -6.400 -5.337 0.172 0.00 0.00 +0.104 C ATOM 51 N LIG 1 -5.108 -5.476 0.851 0.00 0.00 -0.304 NA ATOM 52 C LIG 1 -4.676 -6.875 0.815 0.00 0.00 +0.104 C ENDBRANCH 49 51 ENDBRANCH 43 49 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 13