REMARK Name = BDB021104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.876 0.461 3.742 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.265 0.571 2.723 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 0.551 -0.724 2.186 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 1.539 -0.704 1.154 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 2.960 -0.576 1.703 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 3.890 -0.639 0.623 0.00 0.00 -0.377 OA BRANCH 6 7 ATOM 7 C LIG 1 5.237 -0.492 1.068 0.00 0.00 +0.161 C BRANCH 7 8 ATOM 8 C LIG 1 6.181 -0.596 -0.123 0.00 0.00 +0.047 C BRANCH 8 9 ATOM 9 C LIG 1 6.079 -1.958 -0.810 0.00 0.00 +0.106 C BRANCH 9 10 ATOM 10 N LIG 1 7.117 -2.126 -1.808 0.00 0.00 -0.312 N ATOM 11 H LIG 1 8.045 -2.407 -1.503 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 6.991 -1.634 -3.092 0.00 0.00 +0.251 C ATOM 13 O LIG 1 5.979 -1.099 -3.531 0.00 0.00 -0.272 OA BRANCH 12 14 ATOM 14 C LIG 1 8.244 -1.836 -3.945 0.00 0.00 +0.324 C BRANCH 14 15 ATOM 15 O LIG 1 9.439 -1.448 -3.279 0.00 0.00 -0.482 OA BRANCH 15 16 ATOM 16 C LIG 1 9.643 -0.122 -3.044 0.00 0.00 +0.134 A ATOM 17 C LIG 1 10.609 0.216 -2.111 0.00 0.00 +0.091 A ATOM 18 C LIG 1 11.450 -0.618 -1.246 0.00 0.00 +0.258 C ATOM 19 N LIG 1 12.243 0.235 -0.523 0.00 0.00 -0.222 N ATOM 20 C LIG 1 11.960 1.540 -0.805 0.00 0.00 +0.255 C ATOM 21 O LIG 1 12.425 2.547 -0.308 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 11.422 -1.833 -1.197 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 10.917 1.535 -1.825 0.00 0.00 +0.053 A ATOM 24 C LIG 1 10.277 2.594 -2.436 0.00 0.00 +0.014 A ATOM 25 C LIG 1 9.294 2.282 -3.375 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.981 0.938 -3.679 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 13.189 -0.219 0.488 0.00 0.00 +0.171 C ATOM 28 C LIG 1 12.747 0.300 1.856 0.00 0.00 +0.240 C ATOM 29 O LIG 1 11.611 0.124 2.299 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 13.667 1.029 2.567 0.00 0.00 -0.255 N ATOM 31 H LIG 1 13.343 1.371 3.461 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 14.741 1.714 2.060 0.00 0.00 +0.219 C ATOM 33 O LIG 1 15.308 2.568 2.735 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 15.145 1.415 0.637 0.00 0.00 +0.098 C ATOM 35 C LIG 1 14.658 0.053 0.172 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 O LIG 1 -2.137 0.148 3.139 0.00 0.00 -0.377 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.775 1.274 2.542 0.00 0.00 +0.161 C BRANCH 37 38 ATOM 38 C LIG 1 -4.134 0.847 2.004 0.00 0.00 +0.047 C BRANCH 38 39 ATOM 39 C LIG 1 -4.003 -0.203 0.902 0.00 0.00 +0.106 C BRANCH 39 41 ATOM 40 C LIG 1 -5.961 0.257 -0.548 0.00 0.00 +0.230 C ATOM 41 N LIG 1 -5.293 -0.560 0.345 0.00 0.00 -0.314 N ATOM 42 H LIG 1 -5.838 -1.294 0.790 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -5.496 1.302 -0.992 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 -7.368 -0.243 -0.905 0.00 0.00 +0.198 C BRANCH 44 45 ATOM 45 N LIG 1 -7.426 -1.719 -0.860 0.00 0.00 -0.320 N ATOM 46 H LIG 1 -6.544 -2.113 -1.192 0.00 0.00 +0.148 HD BRANCH 45 48 ATOM 47 C LIG 1 -9.939 -2.049 -1.229 0.00 0.00 +0.112 A ATOM 48 C LIG 1 -8.580 -2.367 -1.221 0.00 0.00 +0.132 A ATOM 49 N LIG 1 -8.554 -3.664 -1.716 0.00 0.00 -0.285 N ATOM 50 C LIG 1 -9.843 -4.007 -2.034 0.00 0.00 +0.158 A ATOM 51 C LIG 1 -10.092 -5.306 -2.592 0.00 0.00 +0.157 A ATOM 52 N LIG 1 -9.127 -6.166 -2.796 0.00 0.00 -0.258 NA ATOM 53 C LIG 1 -7.843 -5.778 -2.450 0.00 0.00 +0.129 A ATOM 54 C LIG 1 -7.532 -4.578 -1.928 0.00 0.00 +0.114 A ATOM 55 N LIG 1 -10.708 -3.060 -1.765 0.00 0.00 -0.224 NA BRANCH 47 59 ATOM 56 C LIG 1 -11.745 1.540 0.168 0.00 0.00 -0.013 A ATOM 57 C LIG 1 -11.648 1.283 -1.206 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -11.058 0.102 -1.663 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -10.547 -0.827 -0.751 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -10.650 -0.579 0.622 0.00 0.00 +0.011 A ATOM 61 C LIG 1 -11.246 0.600 1.079 0.00 0.00 +0.009 A BRANCH 56 64 ATOM 62 C LIG 1 -14.729 2.789 -0.490 0.00 0.00 +0.070 C ATOM 63 C LIG 1 -13.639 3.328 0.358 0.00 0.00 +0.088 A ATOM 64 C LIG 1 -12.365 2.763 0.634 0.00 0.00 +0.047 A ATOM 65 C LIG 1 -11.773 3.677 1.480 0.00 0.00 +0.142 A ATOM 66 C LIG 1 -10.464 3.777 2.155 0.00 0.00 +0.090 C ATOM 67 O LIG 1 -12.635 4.707 1.700 0.00 0.00 -0.359 OA ATOM 68 N LIG 1 -13.805 4.493 0.998 0.00 0.00 -0.083 NA ENDBRANCH 56 64 ENDBRANCH 47 59 ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 23