REMARK Name = BDB044508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.552 -0.789 2.104 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.592 -0.535 0.650 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.268 0.170 0.351 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.479 -1.562 -0.275 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.310 -2.741 0.031 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.690 -1.101 -1.730 0.00 0.00 +0.162 C ATOM 7 N LIG 1 3.044 -1.470 -2.138 0.00 0.00 -0.288 N ATOM 8 C LIG 1 4.125 -0.718 -1.724 0.00 0.00 +0.237 C ATOM 9 O LIG 1 3.952 0.274 -1.008 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 3.026 -2.538 -3.127 0.00 0.00 +0.109 C ATOM 11 C LIG 1 1.601 -3.067 -3.110 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.780 -1.848 -2.707 0.00 0.00 +0.033 C BRANCH 8 13 ATOM 13 C LIG 1 5.529 -1.197 -2.160 0.00 0.00 +0.167 C BRANCH 13 14 ATOM 14 N LIG 1 6.429 -0.051 -2.280 0.00 0.00 -0.269 N ATOM 15 H LIG 1 6.265 0.585 -3.045 0.00 0.00 +0.153 HD ATOM 16 C LIG 1 7.005 0.587 -1.226 0.00 0.00 +0.401 C ATOM 17 O LIG 1 7.090 0.172 -0.083 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 7.453 1.786 -1.661 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 8.018 2.649 -0.666 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 7.170 3.893 -0.574 0.00 0.00 -0.010 A ATOM 21 C LIG 1 7.643 5.123 -1.049 0.00 0.00 +0.007 A ATOM 22 C LIG 1 6.847 6.267 -0.965 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.568 6.189 -0.414 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.088 4.970 0.059 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.885 3.828 -0.013 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 26 ATOM 26 C LIG 1 5.997 -2.359 -1.261 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 7.179 -3.111 -1.835 0.00 0.00 -0.045 A ATOM 28 C LIG 1 8.480 -2.822 -1.406 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.572 -3.505 -1.947 0.00 0.00 +0.000 A ATOM 30 C LIG 1 9.374 -4.475 -2.926 0.00 0.00 +0.000 A ATOM 31 C LIG 1 8.081 -4.769 -3.364 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.990 -4.098 -2.815 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 13 26 ENDBRANCH 8 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.200 -1.435 2.546 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 0.288 -1.895 3.898 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 -0.445 -2.533 4.010 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -0.993 -0.484 2.416 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 -3.394 -0.447 2.133 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -3.279 0.548 1.959 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -2.301 -1.246 2.379 0.00 0.00 +0.216 C ATOM 40 O LIG 1 -2.392 -2.460 2.553 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -4.736 -0.992 1.979 0.00 0.00 +0.156 C ATOM 42 C LIG 1 -5.371 -1.301 3.332 0.00 0.00 +0.038 C BRANCH 41 45 ATOM 43 N LIG 1 -6.781 -0.411 0.733 0.00 0.00 -0.308 N ATOM 44 H LIG 1 -7.094 -1.333 1.013 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -5.578 0.046 1.215 0.00 0.00 +0.233 C ATOM 46 O LIG 1 -5.221 1.216 1.090 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 -7.740 0.454 0.016 0.00 0.00 +0.102 C BRANCH 47 48 ATOM 48 C LIG 1 -8.473 1.399 1.028 0.00 0.00 +0.145 C BRANCH 48 49 ATOM 49 O LIG 1 -7.587 2.374 1.600 0.00 0.00 -0.389 OA ATOM 50 H LIG 1 -6.668 2.159 1.329 0.00 0.00 +0.210 HD ENDBRANCH 48 49 BRANCH 48 51 ATOM 51 C LIG 1 -9.696 2.159 0.513 0.00 0.00 +0.153 C BRANCH 51 52 ATOM 52 C LIG 1 -9.368 3.068 -0.646 0.00 0.00 +0.309 C ATOM 53 O LIG 1 -8.736 2.731 -1.639 0.00 0.00 -0.251 OA BRANCH 52 55 ATOM 54 C LIG 1 -9.631 5.236 -1.492 0.00 0.00 +0.280 C ATOM 55 O LIG 1 -9.920 4.300 -0.455 0.00 0.00 -0.468 OA ENDBRANCH 52 55 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 47 48 BRANCH 47 56 ATOM 56 C LIG 1 -8.725 -0.435 -0.775 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -8.077 -1.419 -1.776 0.00 0.00 -0.015 C ATOM 58 C LIG 1 -7.243 -0.708 -2.840 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -9.168 -2.260 -2.447 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 47 56 ENDBRANCH 43 47 ENDBRANCH 41 45 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 1 60 ATOM 60 C LIG 1 1.899 0.538 2.831 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 2.060 0.487 4.363 0.00 0.00 -0.015 C ATOM 62 C LIG 1 3.183 -0.454 4.795 0.00 0.00 +0.007 C ATOM 63 C LIG 1 2.333 1.896 4.909 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 25