REMARK Name = BDB044908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.266 -0.866 -2.524 0.00 0.00 +0.180 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.124 -0.480 -1.856 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.255 -1.487 -1.885 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.828 -0.010 -1.838 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.550 1.106 -1.382 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.192 0.239 -1.134 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.552 1.543 -1.898 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.590 2.460 -1.216 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.864 3.684 -2.110 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.856 4.649 -1.468 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.398 5.087 -0.080 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.128 3.887 0.820 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.138 2.915 0.183 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.441 -0.673 -0.920 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.037 -0.981 -2.195 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.436 -1.623 -2.618 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.164 -2.017 -0.195 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.271 -2.806 -1.011 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.129 -3.643 -0.523 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.562 -1.899 1.214 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.800 -1.654 2.413 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.389 -1.090 2.229 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.661 -1.066 3.578 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.552 -0.368 -1.997 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.761 0.582 -2.276 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.946 -0.692 -0.708 0.00 0.00 +0.218 C ATOM 27 O LIG 1 1.356 -1.525 -0.029 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.188 0.073 -0.256 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.409 -0.043 1.258 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 2.629 1.013 2.023 0.00 0.00 +0.216 C ATOM 31 N LIG 1 3.046 2.342 1.946 0.00 0.00 -0.304 N ATOM 32 C LIG 1 2.276 3.309 2.710 0.00 0.00 +0.132 C ATOM 33 O LIG 1 1.634 0.676 2.674 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 4.356 2.795 1.451 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 C LIG 1 5.414 3.058 2.534 0.00 0.00 +0.074 C BRANCH 35 36 ATOM 36 C LIG 1 5.949 1.797 3.158 0.00 0.00 +0.043 A ATOM 37 N LIG 1 5.328 1.351 4.273 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 5.776 0.195 4.816 0.00 0.00 +0.111 A ATOM 39 C LIG 1 6.830 -0.541 4.301 0.00 0.00 +0.020 A ATOM 40 C LIG 1 7.464 -0.067 3.163 0.00 0.00 +0.003 A ATOM 41 C LIG 1 7.019 1.116 2.578 0.00 0.00 +0.023 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 4.424 -0.380 -1.066 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 4.753 -1.852 -0.982 0.00 0.00 -0.047 A ATOM 44 C LIG 1 5.518 -2.363 0.074 0.00 0.00 +0.003 A ATOM 45 C LIG 1 5.788 -3.730 0.157 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.303 -4.601 -0.817 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.544 -4.105 -1.876 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.275 -2.738 -1.960 0.00 0.00 +0.003 A ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 0.120 -2.388 -2.426 0.00 0.00 +0.175 C BRANCH 49 50 ATOM 50 N LIG 1 -0.351 -2.954 -3.686 0.00 0.00 -0.269 N ATOM 51 N LIG 1 0.492 -2.990 -4.741 0.00 0.00 -0.180 NA ATOM 52 C LIG 1 -0.247 -3.534 -5.711 0.00 0.00 +0.134 A ATOM 53 C LIG 1 -1.527 -3.908 -5.265 0.00 0.00 +0.041 A ATOM 54 C LIG 1 -1.554 -3.544 -3.939 0.00 0.00 +0.108 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21