REMARK Name = BDB053247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.851 0.803 -1.097 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.559 0.822 -0.558 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.330 -0.237 -0.784 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.049 -1.349 -1.541 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.349 -1.367 -2.074 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.238 -0.306 -1.857 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.909 -2.466 -1.900 0.00 0.00 +0.058 C BRANCH 7 8 ATOM 8 C LIG 1 1.815 -3.001 -0.782 0.00 0.00 +0.150 C BRANCH 8 9 ATOM 9 N LIG 1 3.002 -2.221 -0.508 0.00 0.00 -0.251 N ATOM 10 N LIG 1 3.349 -1.956 0.761 0.00 0.00 -0.065 NA ATOM 11 N LIG 1 4.469 -1.247 0.731 0.00 0.00 -0.132 NA ATOM 12 C LIG 1 4.841 -1.077 -0.582 0.00 0.00 +0.107 A ATOM 13 C LIG 1 3.914 -1.718 -1.385 0.00 0.00 +0.135 A BRANCH 12 14 ATOM 14 C LIG 1 6.042 -0.265 -0.968 0.00 0.00 +0.155 C BRANCH 14 15 ATOM 15 C LIG 1 7.096 -1.234 -1.482 0.00 0.00 -0.021 A ATOM 16 C LIG 1 7.687 -1.003 -2.740 0.00 0.00 +0.006 A ATOM 17 C LIG 1 8.677 -1.855 -3.231 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.097 -2.946 -2.471 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.541 -3.176 -1.215 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.551 -2.326 -0.719 0.00 0.00 +0.006 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 N LIG 1 6.525 0.492 0.160 0.00 0.00 -0.301 N ATOM 22 H LIG 1 6.949 -0.049 0.913 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 6.970 1.783 0.018 0.00 0.00 +0.234 C ATOM 24 O LIG 1 6.913 2.395 -1.050 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 7.612 2.353 1.297 0.00 0.00 +0.162 C ATOM 26 N LIG 1 9.077 2.187 1.257 0.00 0.00 -0.285 N ATOM 27 C LIG 1 9.755 3.483 1.248 0.00 0.00 +0.077 C ATOM 28 C LIG 1 10.048 3.958 -0.186 0.00 0.00 +0.022 C ATOM 29 C LIG 1 11.312 3.402 -0.847 0.00 0.00 +0.002 C ATOM 30 C LIG 1 11.550 1.899 -0.697 0.00 0.00 +0.002 C ATOM 31 C LIG 1 12.094 1.547 0.686 0.00 0.00 +0.032 C ATOM 32 C LIG 1 11.154 0.765 1.618 0.00 0.00 +0.159 C ATOM 33 C LIG 1 8.720 4.390 1.928 0.00 0.00 +0.025 C ATOM 34 C LIG 1 9.621 0.936 1.448 0.00 0.00 +0.237 C ATOM 35 O LIG 1 8.870 -0.047 1.548 0.00 0.00 -0.274 OA ATOM 36 C LIG 1 7.386 3.865 1.411 0.00 0.00 +0.034 C BRANCH 32 37 ATOM 37 N LIG 1 11.442 -0.669 1.512 0.00 0.00 -0.303 N ATOM 38 H LIG 1 10.891 -1.231 0.867 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 12.555 -1.256 2.073 0.00 0.00 +0.230 C ATOM 40 O LIG 1 13.351 -0.639 2.776 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 12.686 -2.762 1.739 0.00 0.00 +0.137 C ATOM 42 C LIG 1 14.050 -3.285 2.186 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 12.453 -2.937 0.282 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 13.252 -2.555 -0.222 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 12.265 -4.337 -0.087 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 23 25 ENDBRANCH 14 21 ENDBRANCH 12 14 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 -2.779 1.979 -0.916 0.00 0.00 +0.058 C BRANCH 46 47 ATOM 47 C LIG 1 -3.186 2.266 0.529 0.00 0.00 +0.150 C BRANCH 47 51 ATOM 48 C LIG 1 -5.597 -0.156 1.669 0.00 0.00 +0.107 A ATOM 49 N LIG 1 -5.107 0.409 2.821 0.00 0.00 -0.132 NA ATOM 50 N LIG 1 -4.199 1.316 2.493 0.00 0.00 -0.065 NA ATOM 51 N LIG 1 -4.085 1.319 1.154 0.00 0.00 -0.251 N ATOM 52 C LIG 1 -4.966 0.447 0.597 0.00 0.00 +0.135 A BRANCH 48 53 ATOM 53 C LIG 1 -6.584 -1.268 1.755 0.00 0.00 +0.155 C BRANCH 53 54 ATOM 54 C LIG 1 -6.578 -2.048 0.449 0.00 0.00 -0.021 A ATOM 55 C LIG 1 -5.767 -3.195 0.339 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -5.706 -3.928 -0.848 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -6.452 -3.528 -1.952 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -7.255 -2.396 -1.870 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -7.325 -1.666 -0.680 0.00 0.00 +0.006 A ENDBRANCH 53 54 BRANCH 53 61 ATOM 60 C LIG 1 -8.815 0.028 1.904 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -7.912 -0.925 2.251 0.00 0.00 -0.301 N ATOM 62 H LIG 1 -8.396 -1.723 2.637 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -10.001 -0.238 2.133 0.00 0.00 -0.274 OA BRANCH 60 74 ATOM 64 C LIG 1 -11.594 1.332 -0.358 0.00 0.00 +0.159 C ATOM 65 C LIG 1 -10.079 1.634 -0.431 0.00 0.00 +0.237 C ATOM 66 O LIG 1 -9.361 1.281 -1.366 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -9.540 2.111 0.757 0.00 0.00 -0.285 N ATOM 68 C LIG 1 -9.179 3.511 0.803 0.00 0.00 +0.077 C ATOM 69 C LIG 1 -8.574 3.624 2.198 0.00 0.00 +0.025 C ATOM 70 C LIG 1 -7.764 2.330 2.319 0.00 0.00 +0.034 C ATOM 71 C LIG 1 -10.271 4.531 0.463 0.00 0.00 +0.022 C ATOM 72 C LIG 1 -11.584 4.434 1.230 0.00 0.00 +0.002 C ATOM 73 C LIG 1 -12.620 3.525 0.568 0.00 0.00 +0.002 C ATOM 74 C LIG 1 -8.384 1.370 1.292 0.00 0.00 +0.162 C ATOM 75 C LIG 1 -12.381 2.030 0.761 0.00 0.00 +0.032 C BRANCH 64 77 ATOM 76 C LIG 1 -11.976 -0.985 -1.177 0.00 0.00 +0.230 C ATOM 77 N LIG 1 -11.718 -0.115 -0.147 0.00 0.00 -0.303 N ATOM 78 H LIG 1 -11.308 -0.461 0.718 0.00 0.00 +0.149 HD ATOM 79 O LIG 1 -12.213 -0.595 -2.321 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 -12.089 -2.486 -0.787 0.00 0.00 +0.137 C ATOM 81 C LIG 1 -11.083 -2.954 0.261 0.00 0.00 +0.034 C BRANCH 80 83 ATOM 82 C LIG 1 -10.762 -3.464 -2.624 0.00 0.00 +0.101 C ATOM 83 N LIG 1 -12.076 -3.333 -2.008 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 -12.680 -2.853 -2.685 0.00 0.00 +0.122 HD ENDBRANCH 80 83 ENDBRANCH 76 80 ENDBRANCH 64 77 ENDBRANCH 60 74 ENDBRANCH 53 61 ENDBRANCH 48 53 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20