REMARK Name = BDB038654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.568 0.478 1.004 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.255 0.116 0.682 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.327 1.101 0.375 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.665 2.413 0.367 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.919 2.789 0.713 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.884 1.839 1.032 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.008 0.801 0.051 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.635 -0.437 0.094 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.223 -1.531 0.428 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.019 -0.219 -0.350 0.00 0.00 +0.045 A ATOM 11 C LIG 1 3.045 -1.137 -0.502 0.00 0.00 +0.021 A ATOM 12 C LIG 1 4.290 -0.668 -0.959 0.00 0.00 +0.005 A ATOM 13 C LIG 1 4.449 0.707 -1.226 0.00 0.00 +0.163 A ATOM 14 C LIG 1 3.394 1.606 -1.057 0.00 0.00 +0.164 A ATOM 15 F LIG 1 3.558 2.909 -1.318 0.00 0.00 -0.202 F ATOM 16 F LIG 1 5.635 1.166 -1.652 0.00 0.00 -0.202 F ATOM 17 C LIG 1 2.178 1.134 -0.620 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.910 1.866 -0.359 0.00 0.00 +0.154 C BRANCH 12 19 ATOM 19 C LIG 1 5.444 -1.621 -1.139 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 5.986 -2.018 0.158 0.00 0.00 -0.310 NA ATOM 21 H LIG 1 6.407 -1.198 0.603 0.00 0.00 +0.122 HD BRANCH 20 22 ATOM 22 C LIG 1 7.024 -3.052 0.046 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 8.349 -2.553 -0.549 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 O LIG 1 8.802 -1.429 0.202 0.00 0.00 -0.291 OA BRANCH 24 25 ATOM 25 C LIG 1 9.993 -0.909 -0.349 0.00 0.00 +0.524 C ATOM 26 F LIG 1 10.950 -1.857 -0.372 0.00 0.00 -0.144 F ATOM 27 F LIG 1 9.771 -0.469 -1.603 0.00 0.00 -0.144 F ATOM 28 F LIG 1 10.417 0.122 0.407 0.00 0.00 -0.144 F ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 -5.017 -1.524 0.398 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -4.586 -0.540 1.321 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.139 -0.556 2.618 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -6.077 -1.519 3.000 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -6.480 -2.498 2.094 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -5.949 -2.500 0.802 0.00 0.00 +0.031 A BRANCH 29 37 ATOM 35 C LIG 1 -5.404 0.561 -1.942 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -4.681 -0.681 -1.975 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -4.521 -1.611 -0.976 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -3.891 -2.652 -1.490 0.00 0.00 -0.129 NA ATOM 39 N LIG 1 -3.594 -2.383 -2.804 0.00 0.00 -0.138 NA ATOM 40 C LIG 1 -4.072 -1.195 -3.079 0.00 0.00 +0.225 A ENDBRANCH 29 37 BRANCH 33 41 ATOM 41 C LIG 1 -7.437 -3.492 2.484 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -8.223 -4.282 2.805 0.00 0.00 -0.191 NA ENDBRANCH 33 41 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 -3.252 4.261 0.718 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -3.633 4.950 2.010 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.307 5.242 1.375 0.00 0.00 +0.010 C ENDBRANCH 5 43 TORSDOF 11