REMARK Name = BDB004201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.038 -0.597 2.305 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.718 -0.931 1.990 0.00 0.00 -0.300 N ATOM 3 C LIG 1 0.956 -0.358 0.882 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -0.535 -0.292 1.205 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.150 -1.689 1.502 0.00 0.00 -0.024 C ATOM 6 C LIG 1 -2.306 -1.550 2.522 0.00 0.00 +0.026 C ATOM 7 C LIG 1 -3.500 -0.771 1.965 0.00 0.00 +0.108 C ATOM 8 N LIG 1 -3.969 -1.382 0.722 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -2.976 -1.610 -0.327 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -1.745 -2.335 0.227 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -0.061 -2.641 2.072 0.00 0.00 +0.026 C ATOM 12 C LIG 1 1.026 -1.898 2.842 0.00 0.00 +0.108 C ATOM 13 O LIG 1 3.597 -1.071 3.296 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 -5.154 -0.806 0.238 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.469 -0.951 -1.060 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.623 -0.408 -1.498 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -7.496 0.304 -0.705 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -7.089 0.403 0.606 0.00 0.00 +0.120 A ATOM 19 N LIG 1 -5.950 -0.135 1.088 0.00 0.00 -0.222 NA BRANCH 17 20 ATOM 20 C LIG 1 -8.777 0.890 -1.259 0.00 0.00 +0.066 C ATOM 21 C LIG 1 -10.029 -0.016 -1.128 0.00 0.00 +0.068 C ATOM 22 C LIG 1 -10.571 0.078 0.301 0.00 0.00 +0.238 C ATOM 23 O LIG 1 -10.986 1.408 0.635 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -10.157 2.417 0.231 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -10.445 3.678 0.754 0.00 0.00 +0.091 A ATOM 26 C LIG 1 -9.669 4.773 0.392 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -8.606 4.631 -0.492 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -8.322 3.373 -1.025 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -9.098 2.254 -0.672 0.00 0.00 +0.003 A BRANCH 21 30 ATOM 30 C LIG 1 -9.836 -1.426 -1.660 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -10.073 -1.679 -3.022 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.881 -2.953 -3.557 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.443 -3.992 -2.741 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.200 -3.757 -1.391 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.396 -2.484 -0.852 0.00 0.00 +0.004 A ENDBRANCH 21 30 BRANCH 26 36 ATOM 36 O LIG 1 -9.987 5.984 0.932 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 -9.393 6.658 0.564 0.00 0.00 +0.292 HD ENDBRANCH 26 36 ENDBRANCH 17 20 ENDBRANCH 8 14 BRANCH 1 38 ATOM 38 C LIG 1 3.744 0.373 1.333 0.00 0.00 +0.181 C BRANCH 38 47 ATOM 39 N LIG 1 11.565 0.284 -0.510 0.00 0.00 -0.222 N ATOM 40 C LIG 1 10.741 1.360 -0.686 0.00 0.00 +0.255 C ATOM 41 O LIG 1 10.977 2.424 -1.223 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 9.440 0.994 -0.130 0.00 0.00 +0.050 A ATOM 43 C LIG 1 9.538 -0.315 0.330 0.00 0.00 +0.050 A ATOM 44 C LIG 1 8.473 -0.983 0.906 0.00 0.00 +0.019 A ATOM 45 C LIG 1 7.295 -0.256 0.998 0.00 0.00 -0.028 A ATOM 46 C LIG 1 5.965 -0.687 1.540 0.00 0.00 +0.120 C ATOM 47 N LIG 1 5.173 0.561 1.629 0.00 0.00 -0.286 NA ATOM 48 C LIG 1 5.797 1.560 0.738 0.00 0.00 +0.120 C ATOM 49 C LIG 1 7.196 1.070 0.530 0.00 0.00 -0.028 A ATOM 50 C LIG 1 8.270 1.727 -0.052 0.00 0.00 +0.019 A ATOM 51 C LIG 1 10.904 -0.766 0.069 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.322 -1.874 0.347 0.00 0.00 -0.270 OA BRANCH 39 59 ATOM 53 O LIG 1 14.822 2.914 -3.514 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.325 2.112 -2.728 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.874 0.897 -3.168 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.853 0.833 -4.177 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.904 0.166 -2.534 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.074 -0.469 -3.184 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.932 0.186 -1.004 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.908 1.207 -0.416 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.101 2.446 -1.274 0.00 0.00 +0.098 C ENDBRANCH 39 59 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 7