REMARK Name = BDB060872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.379 0.365 2.063 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.478 1.104 1.014 0.00 0.00 +0.239 C ATOM 3 N LIG 1 1.645 1.701 1.444 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.603 2.222 0.471 0.00 0.00 +0.162 C ATOM 5 C LIG 1 3.603 3.039 1.300 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.884 3.284 2.622 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.036 2.035 2.800 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.159 1.125 -0.179 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 3.355 1.072 -0.230 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.941 1.440 -1.426 0.00 0.00 -0.302 N ATOM 11 H LIG 1 4.090 2.431 -1.578 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 3.494 -0.044 0.269 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.912 0.556 -2.078 0.00 0.00 +0.160 C BRANCH 13 14 ATOM 14 C LIG 1 6.273 0.917 -1.443 0.00 0.00 +0.237 C ATOM 15 N LIG 1 7.088 -0.104 -1.020 0.00 0.00 -0.288 N ATOM 16 C LIG 1 8.395 0.178 -0.440 0.00 0.00 +0.162 C ATOM 17 C LIG 1 8.727 -1.074 0.370 0.00 0.00 +0.033 C ATOM 18 C LIG 1 8.015 -2.182 -0.401 0.00 0.00 +0.021 C ATOM 19 C LIG 1 6.737 -1.509 -0.882 0.00 0.00 +0.109 C ATOM 20 O LIG 1 6.614 2.101 -1.329 0.00 0.00 -0.274 OA BRANCH 16 21 ATOM 21 C LIG 1 9.445 0.411 -1.543 0.00 0.00 +0.231 C ATOM 22 O LIG 1 9.342 0.013 -2.700 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 10.590 1.043 -1.137 0.00 0.00 -0.328 N ATOM 24 H LIG 1 10.564 1.681 -0.352 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 11.229 1.281 -1.886 0.00 0.00 +0.145 HD ENDBRANCH 16 21 ENDBRANCH 13 14 BRANCH 13 26 ATOM 26 C LIG 1 4.930 0.849 -3.586 0.00 0.00 +0.043 C BRANCH 26 27 ATOM 27 C LIG 1 5.894 -0.012 -4.404 0.00 0.00 +0.123 C BRANCH 27 28 ATOM 28 C LIG 1 5.397 -1.417 -4.600 0.00 0.00 +0.305 C ATOM 29 O LIG 1 4.625 -2.029 -3.884 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 5.929 -2.000 -5.691 0.00 0.00 -0.481 OA ATOM 31 H LIG 1 5.543 -2.900 -5.702 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 13 26 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 33 ATOM 32 C LIG 1 -2.870 0.357 2.194 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -1.711 0.164 1.493 0.00 0.00 -0.300 N ATOM 34 H LIG 1 -1.714 -0.302 0.591 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -2.889 0.777 3.351 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -4.159 0.060 1.407 0.00 0.00 +0.163 C BRANCH 36 38 ATOM 37 C LIG 1 -6.083 -1.084 2.481 0.00 0.00 +0.231 C ATOM 38 N LIG 1 -5.252 0.007 2.380 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -5.136 0.600 3.196 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -6.055 -2.038 1.706 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -7.061 -1.006 3.652 0.00 0.00 +0.200 C BRANCH 41 44 ATOM 42 C LIG 1 -9.760 -3.552 4.410 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -8.923 -2.314 4.581 0.00 0.00 +0.210 C ATOM 44 N LIG 1 -7.939 -2.158 3.643 0.00 0.00 -0.307 N ATOM 45 H LIG 1 -7.825 -2.817 2.878 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -9.121 -1.511 5.487 0.00 0.00 -0.276 OA ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 47 ATOM 47 C LIG 1 -4.379 1.162 0.360 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -5.517 0.866 -0.590 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.335 -0.023 -1.658 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -6.389 -0.312 -2.527 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -7.626 0.295 -2.338 0.00 0.00 +0.132 A ATOM 52 C LIG 1 -7.829 1.162 -1.267 0.00 0.00 +0.046 A ATOM 53 C LIG 1 -6.776 1.452 -0.398 0.00 0.00 +0.007 A BRANCH 51 54 ATOM 54 O LIG 1 -8.689 0.052 -3.159 0.00 0.00 -0.404 OA BRANCH 54 55 ATOM 55 P LIG 1 -8.650 0.325 -4.738 0.00 0.00 +0.528 P ATOM 56 O LIG 1 -9.954 0.211 -5.454 0.00 0.00 -0.216 OA BRANCH 55 57 ATOM 57 O LIG 1 -7.601 -0.708 -5.367 0.00 0.00 -0.293 OA ATOM 58 H LIG 1 -8.044 -1.191 -6.091 0.00 0.00 +0.223 HD ENDBRANCH 55 57 BRANCH 55 59 ATOM 59 O LIG 1 -7.897 1.715 -4.970 0.00 0.00 -0.293 OA ATOM 60 H LIG 1 -6.984 1.692 -4.631 0.00 0.00 +0.223 HD ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 36 47 ENDBRANCH 32 36 ENDBRANCH 1 33 BRANCH 1 61 ATOM 61 C LIG 1 0.291 -0.981 2.415 0.00 0.00 +0.141 C ATOM 62 C LIG 1 -0.253 -1.573 3.709 0.00 0.00 +0.040 C BRANCH 61 63 ATOM 63 O LIG 1 0.060 -1.932 1.365 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 0.775 -2.591 1.410 0.00 0.00 +0.210 HD ENDBRANCH 61 63 ENDBRANCH 1 61 TORSDOF 22