REMARK Name = BDB060881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.530 0.975 -1.766 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.681 0.616 -2.796 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.500 -0.371 -2.964 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.603 2.133 -1.362 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.395 1.517 -3.205 0.00 0.00 +0.187 C BRANCH 5 6 ATOM 6 C LIG 1 -1.651 0.656 -3.434 0.00 0.00 +0.239 C ATOM 7 N LIG 1 -2.845 1.386 -3.285 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -3.700 0.934 -2.178 0.00 0.00 +0.162 C ATOM 9 C LIG 1 -4.630 -0.095 -2.804 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.932 0.547 -4.151 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -3.669 1.339 -4.493 0.00 0.00 +0.109 C ATOM 12 O LIG 1 -1.615 -0.535 -3.742 0.00 0.00 -0.273 OA BRANCH 8 13 ATOM 13 C LIG 1 -3.061 0.469 -0.843 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.971 0.329 0.192 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -4.874 0.780 0.041 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.868 0.229 -0.704 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.542 0.100 1.573 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 C LIG 1 -4.253 -1.009 2.419 0.00 0.00 +0.237 C ATOM 19 N LIG 1 -5.487 -1.533 2.107 0.00 0.00 -0.288 N ATOM 20 C LIG 1 -6.271 -1.352 0.887 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -7.276 -2.509 0.875 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -7.367 -2.957 2.328 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -5.972 -2.683 2.861 0.00 0.00 +0.109 C ATOM 24 O LIG 1 -3.724 -1.337 3.494 0.00 0.00 -0.274 OA BRANCH 20 25 ATOM 25 C LIG 1 -6.952 0.026 0.906 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -6.764 0.854 0.016 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -7.745 0.315 1.978 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -7.602 -0.181 2.849 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -8.104 1.257 2.043 0.00 0.00 +0.145 HD ENDBRANCH 20 25 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -3.570 1.461 2.299 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 -3.074 1.479 3.741 0.00 0.00 +0.123 C BRANCH 31 32 ATOM 32 C LIG 1 -1.681 0.926 3.911 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -0.664 1.487 3.518 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.635 -0.266 4.542 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -2.493 -0.756 4.512 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 17 30 ENDBRANCH 14 17 ENDBRANCH 8 13 ENDBRANCH 5 6 BRANCH 5 36 ATOM 36 C LIG 1 -0.061 2.314 -4.482 0.00 0.00 +0.141 C ATOM 37 C LIG 1 0.964 3.416 -4.247 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O LIG 1 0.452 1.451 -5.504 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 1.192 0.960 -5.095 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 5 36 ENDBRANCH 2 5 BRANCH 1 40 ATOM 40 C LIG 1 2.339 -0.198 -1.172 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 4.610 0.730 -1.110 0.00 0.00 +0.234 C ATOM 42 N LIG 1 3.493 0.307 -0.428 0.00 0.00 -0.302 N ATOM 43 H LIG 1 3.257 0.806 0.438 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 4.689 0.661 -2.343 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 5.830 1.196 -0.271 0.00 0.00 +0.159 C BRANCH 45 48 ATOM 46 C LIG 1 8.719 2.970 -2.008 0.00 0.00 +0.109 C ATOM 47 C LIG 1 8.004 2.227 -0.912 0.00 0.00 +0.211 C ATOM 48 N LIG 1 6.675 2.001 -1.160 0.00 0.00 -0.304 N ATOM 49 H LIG 1 6.346 2.058 -2.120 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 8.581 1.871 0.111 0.00 0.00 -0.276 OA ENDBRANCH 45 48 BRANCH 45 51 ATOM 51 C LIG 1 5.516 1.924 1.036 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 4.689 3.197 0.847 0.00 0.00 +0.023 C BRANCH 52 53 ATOM 53 C LIG 1 4.349 3.884 2.165 0.00 0.00 +0.115 C BRANCH 53 54 ATOM 54 N LIG 1 3.761 3.021 3.174 0.00 0.00 -0.356 N ATOM 55 H LIG 1 3.920 3.333 4.121 0.00 0.00 +0.162 HD BRANCH 54 56 ATOM 56 C LIG 1 2.647 2.275 3.006 0.00 0.00 +0.188 C ATOM 57 N LIG 1 2.309 1.651 1.936 0.00 0.00 -0.269 NA ATOM 58 H LIG 1 1.408 1.194 2.122 0.00 0.00 +0.190 HD BRANCH 56 59 ATOM 59 N LIG 1 1.913 2.213 4.136 0.00 0.00 -0.370 N ATOM 60 H LIG 1 1.795 3.109 4.588 0.00 0.00 +0.159 HD ATOM 61 H LIG 1 0.984 1.811 3.982 0.00 0.00 +0.159 HD ENDBRANCH 56 59 ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 41 45 ENDBRANCH 40 42 BRANCH 40 62 ATOM 62 C LIG 1 1.411 -1.054 -0.292 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 C LIG 1 2.043 -2.356 0.146 0.00 0.00 -0.045 A ATOM 64 C LIG 1 1.888 -3.518 -0.623 0.00 0.00 +0.007 A ATOM 65 C LIG 1 2.487 -4.719 -0.228 0.00 0.00 +0.046 A ATOM 66 C LIG 1 3.251 -4.764 0.934 0.00 0.00 +0.132 A ATOM 67 C LIG 1 3.413 -3.612 1.704 0.00 0.00 +0.046 A ATOM 68 C LIG 1 2.809 -2.414 1.316 0.00 0.00 +0.007 A BRANCH 66 69 ATOM 69 O LIG 1 3.874 -5.887 1.398 0.00 0.00 -0.404 OA BRANCH 69 70 ATOM 70 P LIG 1 3.800 -7.324 0.703 0.00 0.00 +0.528 P ATOM 71 O LIG 1 2.464 -7.967 0.548 0.00 0.00 -0.216 OA BRANCH 70 72 ATOM 72 O LIG 1 4.632 -7.212 -0.656 0.00 0.00 -0.293 OA ATOM 73 H LIG 1 4.635 -8.057 -1.137 0.00 0.00 +0.223 HD ENDBRANCH 70 72 BRANCH 70 74 ATOM 74 O LIG 1 4.792 -8.213 1.593 0.00 0.00 -0.293 OA ATOM 75 H LIG 1 4.334 -8.544 2.388 0.00 0.00 +0.223 HD ENDBRANCH 70 74 ENDBRANCH 69 70 ENDBRANCH 66 69 ENDBRANCH 62 63 ENDBRANCH 40 62 ENDBRANCH 1 40 TORSDOF 28