REMARK Name = BDB041801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.412 0.125 0.578 0.00 0.00 +0.083 C ATOM 2 C LIG 1 3.790 0.356 1.221 0.00 0.00 +0.172 C ATOM 3 C LIG 1 4.764 -0.853 1.198 0.00 0.00 +0.242 C ATOM 4 O LIG 1 5.760 -0.808 1.936 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 4.604 -1.887 0.254 0.00 0.00 -0.254 N ATOM 6 C LIG 1 3.492 -1.819 -0.600 0.00 0.00 +0.135 A ATOM 7 N LIG 1 3.125 -2.610 -1.694 0.00 0.00 -0.218 N ATOM 8 N LIG 1 2.270 -1.925 -2.507 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 1.813 -0.937 -1.738 0.00 0.00 +0.141 A ATOM 10 C LIG 1 2.516 -0.849 -0.526 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -0.965 -0.400 2.305 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.040 0.060 1.450 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.353 -0.453 1.515 0.00 0.00 -0.036 A ATOM 14 C LIG 1 1.628 -1.464 2.450 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.630 -1.928 3.306 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.655 -1.393 3.239 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 -2.844 1.002 1.429 0.00 0.00 +0.245 C ATOM 18 N LIG 1 -2.288 0.086 2.301 0.00 0.00 -0.282 N ATOM 19 H LIG 1 -2.883 -0.256 3.042 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -2.307 1.562 0.482 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 -5.853 3.078 2.616 0.00 0.00 +0.035 C ATOM 22 C LIG 1 -4.529 2.544 2.176 0.00 0.00 -0.020 C ATOM 23 C LIG 1 -4.269 1.286 1.769 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 -5.225 0.132 1.601 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -6.476 0.443 0.902 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 -6.250 0.823 -0.512 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -7.438 0.530 -1.474 0.00 0.00 +0.100 C ATOM 28 N LIG 1 -8.733 0.640 -0.789 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 -8.808 -0.298 0.348 0.00 0.00 +0.100 C ATOM 30 C LIG 1 -7.442 -0.656 0.991 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 -9.957 0.537 -1.613 0.00 0.00 +0.108 C ATOM 32 C LIG 1 -9.915 -0.541 -2.706 0.00 0.00 +0.181 C ATOM 33 O LIG 1 -9.630 0.450 -3.730 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -9.955 1.517 -2.795 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 3.381 -3.975 -1.985 0.00 0.00 +0.067 A ATOM 36 C LIG 1 3.377 -4.409 -3.318 0.00 0.00 +0.028 A ATOM 37 C LIG 1 3.610 -5.753 -3.615 0.00 0.00 +0.002 A ATOM 38 C LIG 1 3.817 -6.670 -2.585 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.771 -6.250 -1.255 0.00 0.00 +0.002 A ATOM 40 C LIG 1 3.544 -4.905 -0.954 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 4.534 1.471 0.622 0.00 0.00 -0.298 N ATOM 42 H LIG 1 5.532 1.358 0.434 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 4.157 2.780 0.821 0.00 0.00 +0.265 C ATOM 44 O LIG 1 3.067 3.110 1.275 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 5.204 3.749 0.465 0.00 0.00 +0.147 A ATOM 46 N LIG 1 6.427 3.353 0.053 0.00 0.00 -0.166 NA ATOM 47 N LIG 1 7.083 4.506 -0.144 0.00 0.00 -0.268 N ATOM 48 C LIG 1 6.351 5.621 0.128 0.00 0.00 +0.109 A ATOM 49 C LIG 1 5.115 5.166 0.518 0.00 0.00 +0.054 A BRANCH 47 50 ATOM 50 C LIG 1 8.503 4.540 -0.549 0.00 0.00 +0.107 C ATOM 51 C LIG 1 9.038 3.664 -1.657 0.00 0.00 +0.029 C ATOM 52 C LIG 1 8.957 5.149 -1.855 0.00 0.00 +0.029 C ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 53 ATOM 53 C LIG 1 5.771 -2.754 0.051 0.00 0.00 +0.112 C ATOM 54 C LIG 1 6.018 -3.732 1.194 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11