REMARK Name = BDB044521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.296 -2.507 0.547 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.989 -2.715 -0.137 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.885 -2.929 -1.123 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.155 -2.096 0.265 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.235 -1.474 1.326 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.403 -2.364 -0.620 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.532 -1.630 -0.024 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.756 -1.944 0.912 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.741 -0.279 -0.231 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.163 0.375 -1.099 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.722 0.384 0.765 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -5.793 1.809 0.446 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -5.361 2.092 -0.429 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -6.340 2.742 1.291 0.00 0.00 +0.214 C ATOM 15 O LIG 1 -6.802 2.452 2.388 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.288 4.149 0.717 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 -7.144 5.213 1.421 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -6.676 5.514 2.845 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -8.633 4.876 1.387 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -7.099 -0.307 0.829 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -8.035 -0.008 -0.320 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.935 -0.696 -1.536 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.812 -0.408 -2.583 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.790 0.573 -2.430 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.900 1.262 -1.225 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.027 0.973 -0.175 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -3.163 -2.150 -2.126 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -4.353 -2.432 -3.018 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -4.955 -3.698 -3.049 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -6.030 -3.950 -3.904 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.505 -2.947 -4.747 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.909 -1.688 -4.730 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.841 -1.431 -3.869 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 1.434 -3.062 -0.359 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.310 -2.468 -1.666 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 1.536 -1.516 -1.559 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.864 -2.896 0.159 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.213 -1.294 1.366 0.00 0.00 -0.304 N ATOM 39 H LIG 1 4.840 -2.085 1.486 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.220 -1.451 0.428 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.680 -0.519 -0.161 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 4.841 0.009 1.567 0.00 0.00 +0.156 C ATOM 43 C LIG 1 5.209 0.197 3.033 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 6.646 1.324 0.523 0.00 0.00 -0.308 N ATOM 45 H LIG 1 6.279 2.080 1.087 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 6.112 0.065 0.697 0.00 0.00 +0.233 C ATOM 47 O LIG 1 6.655 -0.946 0.247 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 7.935 1.534 -0.146 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 9.113 1.257 0.844 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 8.900 0.033 1.570 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 8.433 -0.591 0.975 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 10.462 1.116 0.135 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 11.582 1.450 1.087 0.00 0.00 +0.309 C ATOM 54 O LIG 1 11.593 2.426 1.827 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 13.697 0.773 1.841 0.00 0.00 +0.280 C ATOM 56 O LIG 1 12.597 0.551 0.958 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 7.999 2.965 -0.725 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 7.227 3.159 -2.050 0.00 0.00 -0.015 C ATOM 59 C LIG 1 7.538 4.547 -2.623 0.00 0.00 +0.007 C ATOM 60 C LIG 1 5.714 3.000 -1.906 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 0.306 -3.030 2.002 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -0.376 -4.384 2.302 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -0.245 -4.691 3.798 0.00 0.00 +0.007 C ATOM 64 C LIG 1 0.176 -5.554 1.494 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 27