REMARK Name = BDB006049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.071 2.090 -2.774 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.242 2.082 -1.987 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -1.809 0.686 -1.752 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 -7.281 -1.631 -0.257 0.00 0.00 +0.176 C ATOM 5 C LIG 1 -8.237 -1.029 0.801 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -9.444 -1.300 0.684 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 -7.865 -0.168 1.805 0.00 0.00 -0.285 N ATOM 8 C LIG 1 -6.550 0.421 2.120 0.00 0.00 +0.078 C ATOM 9 C LIG 1 -6.746 1.117 3.479 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -7.913 0.377 4.103 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -6.036 1.456 1.112 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -5.857 1.004 -0.330 0.00 0.00 +0.111 C ATOM 13 N LIG 1 -5.121 -0.248 -0.485 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -3.737 -0.307 -0.636 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -3.193 0.755 -1.308 0.00 0.00 -0.299 N ATOM 16 H LIG 1 -3.822 1.163 -1.983 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -3.065 -1.244 -0.227 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 -8.815 0.082 2.909 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.762 -1.516 -0.098 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 -7.485 -1.956 -2.724 0.00 0.00 +0.230 C ATOM 21 N LIG 1 -7.766 -1.223 -1.583 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -8.533 -0.553 -1.614 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -6.818 -2.985 -2.676 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -8.104 -1.351 -4.012 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -9.616 -1.577 -4.058 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 -7.564 -3.122 -5.650 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -7.379 -1.735 -5.243 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -7.681 -1.137 -6.010 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 -9.809 1.225 2.581 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -10.705 0.895 1.581 0.00 0.00 -0.311 N ATOM 31 H LIG 1 -10.578 -0.018 1.148 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -9.833 2.303 3.172 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -11.820 1.763 1.179 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -13.140 1.496 1.943 0.00 0.00 +0.030 C ATOM 35 C LIG 1 -13.890 1.653 0.593 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -12.544 1.288 -0.100 0.00 0.00 +0.030 C BRANCH 35 37 ATOM 37 C LIG 1 -15.163 0.749 0.268 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -16.254 1.256 -0.467 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -17.382 0.484 -0.773 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -17.461 -0.835 -0.342 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -16.406 -1.376 0.384 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -15.280 -0.597 0.676 0.00 0.00 +0.004 A ENDBRANCH 35 37 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 1.210 1.229 -2.224 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 1.591 1.549 -0.776 0.00 0.00 +0.019 C BRANCH 44 45 ATOM 45 C LIG 1 2.831 0.761 -0.327 0.00 0.00 +0.106 C BRANCH 45 46 ATOM 46 N LIG 1 4.071 1.349 -0.811 0.00 0.00 -0.299 N ATOM 47 H LIG 1 4.006 2.042 -1.548 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 5.297 0.746 -0.817 0.00 0.00 +0.302 C ATOM 49 N LIG 1 5.459 -0.347 0.019 0.00 0.00 -0.283 N ATOM 50 C LIG 1 5.397 -0.081 1.465 0.00 0.00 +0.141 C ATOM 51 C LIG 1 6.731 0.127 2.197 0.00 0.00 +0.176 C ATOM 52 C LIG 1 7.777 -1.000 2.477 0.00 0.00 +0.238 C ATOM 53 O LIG 1 8.818 -0.697 3.077 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 7.645 -2.297 2.026 0.00 0.00 -0.285 N ATOM 55 C LIG 1 6.393 -2.921 1.610 0.00 0.00 +0.078 C ATOM 56 C LIG 1 6.524 -4.388 2.034 0.00 0.00 +0.025 C ATOM 57 C LIG 1 8.011 -4.657 1.943 0.00 0.00 +0.034 C ATOM 58 C LIG 1 6.145 -2.769 0.106 0.00 0.00 +0.041 C ATOM 59 C LIG 1 8.656 -3.331 2.366 0.00 0.00 +0.162 C ATOM 60 C LIG 1 6.381 -1.371 -0.457 0.00 0.00 +0.111 C ATOM 61 O LIG 1 6.184 1.163 -1.556 0.00 0.00 -0.253 OA BRANCH 51 62 ATOM 62 N LIG 1 7.464 1.234 1.560 0.00 0.00 -0.301 N ATOM 63 H LIG 1 7.706 1.144 0.581 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 7.744 2.407 2.228 0.00 0.00 +0.230 C ATOM 65 O LIG 1 7.271 2.633 3.342 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 8.623 3.413 1.427 0.00 0.00 +0.137 C ATOM 67 C LIG 1 9.834 2.758 0.758 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 9.016 4.577 2.259 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 9.413 5.295 1.657 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 9.969 4.260 3.314 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 51 62 BRANCH 59 71 ATOM 71 C LIG 1 10.063 -3.249 1.718 0.00 0.00 +0.234 C ATOM 72 N LIG 1 10.644 -2.001 1.691 0.00 0.00 -0.311 N ATOM 73 H LIG 1 10.146 -1.280 2.220 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 10.681 -4.256 1.374 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 12.073 -1.805 1.388 0.00 0.00 +0.074 C ATOM 76 C LIG 1 12.442 -0.365 0.964 0.00 0.00 +0.030 C ATOM 77 C LIG 1 13.502 -1.000 0.015 0.00 0.00 +0.022 C ATOM 78 C LIG 1 12.546 -2.233 -0.019 0.00 0.00 +0.030 C BRANCH 77 79 ATOM 79 C LIG 1 13.879 -0.283 -1.348 0.00 0.00 -0.044 A ATOM 80 C LIG 1 13.842 1.117 -1.505 0.00 0.00 +0.004 A ATOM 81 C LIG 1 14.204 1.740 -2.705 0.00 0.00 +0.000 A ATOM 82 C LIG 1 14.620 0.975 -3.787 0.00 0.00 +0.000 A ATOM 83 C LIG 1 14.678 -0.409 -3.668 0.00 0.00 +0.000 A ATOM 84 C LIG 1 14.307 -1.023 -2.468 0.00 0.00 +0.004 A ENDBRANCH 77 79 ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19