REMARK Name = BDB038321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.363 -1.348 0.161 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.688 -0.256 -0.315 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -1.690 -0.025 0.619 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -0.840 1.077 0.400 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.052 1.829 -0.709 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -2.066 1.488 -1.534 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.702 -0.989 1.609 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -2.921 0.449 -1.435 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -2.706 -1.777 1.288 0.00 0.00 +0.202 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 0.189 1.379 1.294 0.00 0.00 -0.327 N ATOM 11 H LIG 1 0.302 0.617 1.961 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 1.420 1.909 0.731 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 2.187 0.887 -0.117 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 2.549 -0.388 0.652 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 3.364 -1.382 -0.180 0.00 0.00 +0.002 C BRANCH 15 16 ATOM 16 C LIG 1 4.818 -0.949 -0.379 0.00 0.00 +0.019 C BRANCH 16 17 ATOM 17 C LIG 1 5.614 -2.028 -1.116 0.00 0.00 +0.101 C BRANCH 17 18 ATOM 18 N LIG 1 7.014 -1.649 -1.262 0.00 0.00 -0.343 N ATOM 19 H LIG 1 7.152 -0.852 -1.893 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 7.896 -1.635 -0.186 0.00 0.00 +0.040 A ATOM 21 C LIG 1 9.051 -0.860 -0.214 0.00 0.00 +0.070 A ATOM 22 C LIG 1 9.520 0.105 -1.211 0.00 0.00 +0.256 C ATOM 23 N LIG 1 10.721 0.592 -0.766 0.00 0.00 -0.222 N ATOM 24 C LIG 1 11.058 0.052 0.441 0.00 0.00 +0.255 C ATOM 25 O LIG 1 12.024 0.287 1.139 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 8.920 0.387 -2.232 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 9.995 -0.882 0.800 0.00 0.00 +0.051 A ATOM 28 C LIG 1 9.863 -1.682 1.915 0.00 0.00 +0.014 A ATOM 29 C LIG 1 8.729 -2.491 1.975 0.00 0.00 +0.003 A ATOM 30 C LIG 1 7.770 -2.474 0.935 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 11.495 1.594 -1.485 0.00 0.00 +0.171 C ATOM 32 C LIG 1 11.632 2.844 -0.619 0.00 0.00 +0.240 C ATOM 33 O LIG 1 10.660 3.438 -0.154 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 12.906 3.261 -0.328 0.00 0.00 -0.255 N ATOM 35 H LIG 1 12.969 4.081 0.260 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 14.058 2.521 -0.395 0.00 0.00 +0.219 C ATOM 37 O LIG 1 15.095 2.927 0.124 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 13.979 1.180 -1.082 0.00 0.00 +0.098 C ATOM 39 C LIG 1 12.820 1.098 -2.059 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 40 ATOM 40 C LIG 1 -4.506 -2.007 -0.451 0.00 0.00 +0.161 C BRANCH 40 45 ATOM 41 C LIG 1 -7.314 -1.813 2.130 0.00 0.00 +0.072 A ATOM 42 N LIG 1 -8.198 -0.967 1.555 0.00 0.00 -0.253 NA ATOM 43 C LIG 1 -7.890 -0.477 0.331 0.00 0.00 +0.134 A ATOM 44 C LIG 1 -6.727 -0.768 -0.386 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -5.811 -1.637 0.222 0.00 0.00 -0.003 A ATOM 46 C LIG 1 -6.124 -2.165 1.490 0.00 0.00 +0.035 A BRANCH 41 51 ATOM 47 C LIG 1 -8.432 -3.214 6.076 0.00 0.00 +0.190 A ATOM 48 C LIG 1 -7.679 -4.009 5.212 0.00 0.00 +0.168 A ATOM 49 F LIG 1 -7.278 -5.230 5.601 0.00 0.00 -0.202 F ATOM 50 C LIG 1 -7.312 -3.577 3.934 0.00 0.00 +0.052 A ATOM 51 C LIG 1 -7.689 -2.310 3.469 0.00 0.00 +0.006 A ATOM 52 C LIG 1 -8.459 -1.516 4.337 0.00 0.00 +0.052 A ATOM 53 C LIG 1 -8.820 -1.960 5.614 0.00 0.00 +0.168 A ATOM 54 F LIG 1 -9.553 -1.130 6.371 0.00 0.00 -0.202 F BRANCH 47 56 ATOM 55 C LIG 1 -9.437 -2.974 8.223 0.00 0.00 +0.277 C ATOM 56 O LIG 1 -8.712 -3.770 7.294 0.00 0.00 -0.490 OA ENDBRANCH 47 56 ENDBRANCH 41 51 BRANCH 44 57 ATOM 57 N LIG 1 -6.471 -0.252 -1.655 0.00 0.00 -0.326 N ATOM 58 C LIG 1 -6.241 1.217 -1.692 0.00 0.00 +0.133 C ATOM 59 C LIG 1 -6.027 1.715 -3.167 0.00 0.00 +0.075 C ATOM 60 C LIG 1 -7.371 1.470 -3.907 0.00 0.00 +0.031 C ATOM 61 C LIG 1 -8.135 0.221 -3.434 0.00 0.00 +0.021 C ATOM 62 C LIG 1 -7.264 -0.828 -2.752 0.00 0.00 +0.105 C BRANCH 59 63 ATOM 63 C LIG 1 -5.583 3.190 -3.168 0.00 0.00 +0.063 A ATOM 64 N LIG 1 -4.707 3.568 -2.200 0.00 0.00 -0.258 NA ATOM 65 C LIG 1 -4.244 4.838 -2.208 0.00 0.00 +0.111 A ATOM 66 C LIG 1 -4.594 5.775 -3.160 0.00 0.00 +0.020 A ATOM 67 C LIG 1 -5.463 5.381 -4.168 0.00 0.00 +0.003 A ATOM 68 C LIG 1 -5.956 4.077 -4.181 0.00 0.00 +0.025 A ENDBRANCH 59 63 BRANCH 59 69 ATOM 69 N LIG 1 -4.990 0.888 -3.856 0.00 0.00 -0.319 NA ATOM 70 H LIG 1 -4.474 1.479 -4.506 0.00 0.00 +0.119 HD ATOM 71 H LIG 1 -4.310 0.617 -3.132 0.00 0.00 +0.119 HD ENDBRANCH 59 69 ENDBRANCH 44 57 ENDBRANCH 40 45 ENDBRANCH 1 40 TORSDOF 17