REMARK Name = BDB043899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.884 1.560 -1.276 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.035 0.709 -0.517 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.553 1.154 0.232 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.077 -0.660 -0.618 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -0.657 -1.319 -1.348 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 1.141 -1.291 0.260 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 2.508 -1.068 -0.297 0.00 0.00 +0.158 C ATOM 8 C LIG 1 3.721 -0.918 0.592 0.00 0.00 +0.168 C ATOM 9 O LIG 1 3.075 0.217 -0.011 0.00 0.00 -0.366 OA BRANCH 8 10 ATOM 10 C LIG 1 5.094 -1.228 0.049 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 N LIG 1 5.929 -0.038 0.117 0.00 0.00 -0.275 N ATOM 12 H LIG 1 5.761 0.679 -0.576 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 6.505 0.451 1.244 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.578 -0.129 2.314 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 6.979 1.688 0.972 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 7.673 2.461 1.984 0.00 0.00 +0.107 C ATOM 17 C LIG 1 8.040 3.780 1.286 0.00 0.00 +0.055 C ATOM 18 C LIG 1 8.964 1.765 2.430 0.00 0.00 +0.055 C ATOM 19 C LIG 1 6.759 2.778 3.173 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.710 -2.485 0.702 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 4.939 -3.743 0.369 0.00 0.00 -0.046 A ATOM 22 C LIG 1 4.058 -4.306 1.304 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.317 -5.443 0.981 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.452 -6.031 -0.275 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.331 -5.484 -1.209 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.070 -4.344 -0.891 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -0.174 2.879 -1.656 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 0.866 2.697 -2.742 0.00 0.00 -0.046 A ATOM 29 C LIG 1 0.461 2.532 -4.075 0.00 0.00 +0.004 A ATOM 30 C LIG 1 1.406 2.364 -5.089 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.765 2.357 -4.781 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.178 2.516 -3.459 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.234 2.683 -2.442 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 1 34 ATOM 34 C LIG 1 -2.169 1.864 -0.452 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 O LIG 1 -1.809 2.196 0.901 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -2.609 2.541 1.336 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -3.174 0.702 -0.454 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 -4.652 -0.457 -2.113 0.00 0.00 -0.304 N ATOM 39 H LIG 1 -4.984 -0.355 -3.068 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -3.823 0.568 -1.815 0.00 0.00 +0.216 C ATOM 41 O LIG 1 -3.654 1.415 -2.696 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 -5.381 -1.492 -1.354 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 -6.793 -0.966 -1.017 0.00 0.00 +0.234 C ATOM 44 N LIG 1 -6.818 0.210 -0.310 0.00 0.00 -0.310 N ATOM 45 H LIG 1 -5.974 0.761 -0.276 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -7.810 -1.589 -1.317 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 -8.053 0.885 0.012 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 -7.798 1.928 1.066 0.00 0.00 -0.030 A ATOM 49 C LIG 1 -7.235 3.167 0.719 0.00 0.00 +0.005 A ATOM 50 C LIG 1 -6.947 4.114 1.702 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.218 3.833 3.041 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.767 2.602 3.398 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -8.051 1.651 2.416 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 -4.665 -2.068 -0.131 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 -4.626 -3.750 1.749 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -5.334 -3.336 0.455 0.00 0.00 -0.015 C ATOM 57 C LIG 1 -5.327 -4.512 -0.527 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 21