REMARK Name = BDB044513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.661 -0.733 -1.992 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.571 -1.157 -1.327 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.434 -1.732 -0.504 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.744 -0.441 -1.415 0.00 0.00 +0.233 C ATOM 5 O LIG 1 1.884 0.542 -2.142 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.881 -0.960 -0.517 0.00 0.00 +0.156 C ATOM 7 C LIG 1 2.601 -0.645 0.947 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N LIG 1 4.114 -0.327 -0.965 0.00 0.00 -0.303 N ATOM 9 H LIG 1 4.014 0.558 -1.454 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 5.355 -0.867 -0.735 0.00 0.00 +0.234 C ATOM 11 O LIG 1 5.516 -1.938 -0.151 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 6.524 -0.065 -1.337 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N LIG 1 7.742 -0.460 -0.627 0.00 0.00 -0.304 N ATOM 14 H LIG 1 7.937 -1.454 -0.627 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 8.139 0.230 0.499 0.00 0.00 +0.214 C ATOM 16 O LIG 1 7.625 1.281 0.862 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 9.290 -0.452 1.220 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 9.793 0.318 2.451 0.00 0.00 -0.008 C ATOM 19 C LIG 1 11.183 -0.182 2.853 0.00 0.00 +0.008 C ATOM 20 C LIG 1 8.833 0.172 3.636 0.00 0.00 +0.008 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 21 ATOM 21 C LIG 1 6.606 -0.373 -2.840 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 7.585 0.512 -3.575 0.00 0.00 -0.045 A ATOM 23 C LIG 1 7.236 1.827 -3.913 0.00 0.00 +0.004 A ATOM 24 C LIG 1 8.142 2.648 -4.585 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.405 2.165 -4.925 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.763 0.860 -4.592 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.858 0.037 -3.919 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -1.576 0.048 -1.018 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 -1.593 -0.621 0.258 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -2.506 -0.522 0.615 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -1.072 1.481 -0.800 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 -2.193 2.123 1.244 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -1.637 1.348 1.593 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.166 2.275 -0.129 0.00 0.00 +0.216 C ATOM 35 O LIG 1 -2.999 2.910 -0.768 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.408 2.409 2.006 0.00 0.00 +0.156 C ATOM 37 C LIG 1 -3.895 3.845 1.869 0.00 0.00 +0.038 C BRANCH 36 40 ATOM 38 N LIG 1 -5.759 1.598 1.760 0.00 0.00 -0.308 N ATOM 39 H LIG 1 -6.015 2.578 1.726 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -4.425 1.290 1.654 0.00 0.00 +0.233 C ATOM 41 O LIG 1 -4.048 0.154 1.344 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -6.845 0.630 1.496 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 C LIG 1 -6.979 0.395 -0.050 0.00 0.00 +0.145 C BRANCH 43 44 ATOM 44 O LIG 1 -5.875 -0.362 -0.572 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 -5.146 -0.323 0.081 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 -8.249 -0.285 -0.565 0.00 0.00 +0.153 C BRANCH 46 47 ATOM 47 C LIG 1 -8.486 -1.645 0.043 0.00 0.00 +0.309 C ATOM 48 O LIG 1 -8.294 -1.933 1.216 0.00 0.00 -0.251 OA BRANCH 47 50 ATOM 49 C LIG 1 -9.315 -3.794 -0.392 0.00 0.00 +0.280 C ATOM 50 O LIG 1 -9.029 -2.484 -0.884 0.00 0.00 -0.468 OA ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 42 43 BRANCH 42 51 ATOM 51 C LIG 1 -8.144 1.151 2.152 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 -8.196 1.024 3.694 0.00 0.00 -0.015 C ATOM 53 C LIG 1 -7.206 1.932 4.424 0.00 0.00 +0.007 C ATOM 54 C LIG 1 -9.616 1.334 4.182 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 42 51 ENDBRANCH 38 42 ENDBRANCH 36 40 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 55 ATOM 55 C LIG 1 -1.326 -1.913 -2.736 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 -2.025 -3.084 -2.011 0.00 0.00 -0.015 C ATOM 57 C LIG 1 -1.193 -3.759 -0.926 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -3.425 -2.745 -1.503 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 25