REMARK Name = BDB055215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 -1.045 0.703 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.983 -0.462 0.591 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.981 -1.405 0.538 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.136 -2.295 0.077 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.735 0.698 0.944 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.438 -0.969 0.371 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -4.233 0.981 -0.962 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.311 0.186 0.163 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.179 0.230 0.684 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.379 0.822 -1.831 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -7.488 1.413 -0.606 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.352 2.010 -0.095 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -5.170 2.206 -0.950 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -4.456 3.412 -0.332 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -4.854 3.350 1.140 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -6.296 2.871 1.081 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -7.515 0.948 -1.749 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -8.711 1.276 0.327 0.00 0.00 +0.165 C BRANCH 18 20 ATOM 19 C LIG 1 -11.059 1.863 -0.266 0.00 0.00 +0.214 C ATOM 20 N LIG 1 -9.890 1.194 -0.539 0.00 0.00 -0.304 N ATOM 21 H LIG 1 -9.759 0.740 -1.441 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -11.217 2.520 0.759 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 -12.121 1.667 -1.336 0.00 0.00 +0.098 C BRANCH 23 25 ATOM 24 C LIG 1 -14.280 2.489 -2.330 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -13.430 2.426 -1.057 0.00 0.00 -0.008 C ATOM 26 C LIG 1 -14.241 1.772 0.066 0.00 0.00 +0.008 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 27 ATOM 27 C LIG 1 -8.522 0.019 1.190 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -9.599 -0.283 2.183 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -10.562 0.593 2.622 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -10.723 1.542 2.291 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -11.365 -0.075 3.502 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -10.966 -1.314 3.675 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -9.877 -1.455 2.859 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 34 ATOM 34 C LIG 1 -3.615 -2.061 -0.697 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -5.032 -2.593 -0.752 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -5.487 -3.503 0.211 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -6.799 -3.979 0.171 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.671 -3.549 -0.827 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.230 -2.638 -1.784 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.916 -2.164 -1.750 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 41 ATOM 41 C LIG 1 1.201 -1.739 -0.436 0.00 0.00 +0.234 C ATOM 42 N LIG 1 2.427 -1.186 -0.738 0.00 0.00 -0.308 N ATOM 43 H LIG 1 2.856 -0.557 -0.058 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 0.748 -2.728 -1.015 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 3.311 -1.770 -1.754 0.00 0.00 +0.106 C BRANCH 45 46 ATOM 46 C LIG 1 4.193 -0.666 -2.392 0.00 0.00 +0.060 C BRANCH 46 47 ATOM 47 C LIG 1 4.523 -0.912 -3.849 0.00 0.00 -0.046 A ATOM 48 C LIG 1 3.518 -0.830 -4.823 0.00 0.00 +0.004 A ATOM 49 C LIG 1 3.811 -1.075 -6.166 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.109 -1.403 -6.547 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.119 -1.478 -5.588 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.829 -1.228 -4.246 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 45 46 BRANCH 45 53 ATOM 53 C LIG 1 4.085 -3.020 -1.218 0.00 0.00 +0.144 C BRANCH 53 54 ATOM 54 O LIG 1 5.253 -3.324 -1.981 0.00 0.00 -0.389 OA ATOM 55 H LIG 1 4.969 -3.465 -2.907 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 4.493 -2.982 0.257 0.00 0.00 +0.129 C BRANCH 56 57 ATOM 57 C LIG 1 5.155 -1.686 0.651 0.00 0.00 +0.216 C ATOM 58 N LIG 1 6.488 -1.611 0.347 0.00 0.00 -0.304 N ATOM 59 H LIG 1 6.847 -2.245 -0.367 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 4.518 -0.774 1.173 0.00 0.00 -0.276 OA BRANCH 58 61 ATOM 61 C LIG 1 7.288 -0.419 0.627 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C LIG 1 8.338 -0.234 -0.494 0.00 0.00 +0.234 C ATOM 63 N LIG 1 9.185 0.842 -0.353 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.459 1.097 0.590 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 8.336 -0.937 -1.508 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 10.184 1.144 -1.379 0.00 0.00 +0.163 C BRANCH 66 67 ATOM 67 C LIG 1 11.445 0.277 -1.199 0.00 0.00 +0.231 C ATOM 68 O LIG 1 11.764 -0.280 -0.152 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 12.258 0.187 -2.294 0.00 0.00 -0.328 N ATOM 70 H LIG 1 11.867 0.285 -3.221 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 13.017 -0.478 -2.200 0.00 0.00 +0.145 HD ENDBRANCH 66 67 BRANCH 66 72 ATOM 72 C LIG 1 10.541 2.642 -1.421 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 10.931 3.247 -0.087 0.00 0.00 -0.045 A ATOM 74 C LIG 1 9.986 3.959 0.669 0.00 0.00 +0.004 A ATOM 75 C LIG 1 10.330 4.486 1.914 0.00 0.00 +0.000 A ATOM 76 C LIG 1 11.620 4.312 2.420 0.00 0.00 +0.000 A ATOM 77 C LIG 1 12.566 3.609 1.675 0.00 0.00 +0.000 A ATOM 78 C LIG 1 12.225 3.078 0.427 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 79 ATOM 79 C LIG 1 7.805 -0.411 2.073 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 C LIG 1 8.484 -1.702 2.574 0.00 0.00 -0.015 C ATOM 81 C LIG 1 8.722 -1.594 4.085 0.00 0.00 +0.007 C ATOM 82 C LIG 1 9.809 -1.993 1.875 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 61 79 ENDBRANCH 58 61 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 45 53 ENDBRANCH 42 45 ENDBRANCH 1 41 BRANCH 1 83 ATOM 83 C LIG 1 0.997 -1.497 2.058 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 C LIG 1 0.367 -0.883 3.270 0.00 0.00 +0.038 A ATOM 85 N LIG 1 -0.324 0.306 3.285 0.00 0.00 -0.348 N ATOM 86 H LIG 1 -0.577 0.873 2.478 0.00 0.00 +0.166 HD ATOM 87 C LIG 1 -0.743 0.524 4.566 0.00 0.00 +0.196 A ATOM 88 N LIG 1 -0.361 -0.439 5.374 0.00 0.00 -0.244 NA ATOM 89 C LIG 1 0.331 -1.315 4.581 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 30