REMARK Name = BDB063521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.386 1.924 -4.705 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -0.960 1.705 -3.240 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -2.225 1.490 -2.382 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -1.943 1.105 -0.913 0.00 0.00 +0.016 C ATOM 5 C LIG 1 -0.942 -0.083 -0.767 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.677 -1.422 -1.057 0.00 0.00 +0.017 C ATOM 7 C LIG 1 -2.941 -1.653 -0.207 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -3.971 -0.492 -0.245 0.00 0.00 -0.013 C ATOM 9 C LIG 1 -5.090 -0.614 0.928 0.00 0.00 -0.004 C ATOM 10 C LIG 1 -6.075 0.586 0.792 0.00 0.00 -0.050 C ATOM 11 C LIG 1 -7.554 0.409 1.267 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -8.045 -1.027 0.878 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -7.144 -2.105 1.496 0.00 0.00 +0.006 C ATOM 14 C LIG 1 -9.576 -1.290 1.053 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -10.074 -1.294 2.505 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -9.956 -2.656 0.427 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -10.352 -0.206 0.288 0.00 0.00 +0.179 C ATOM 18 O LIG 1 -11.478 -0.414 -0.163 0.00 0.00 -0.291 OA ATOM 19 C LIG 1 -9.747 1.149 0.151 0.00 0.00 +0.092 C ATOM 20 C LIG 1 -8.511 1.407 0.616 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -7.589 0.732 2.780 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -5.593 1.778 0.368 0.00 0.00 +0.047 C ATOM 23 C LIG 1 -4.172 2.027 -0.005 0.00 0.00 +0.160 C ATOM 24 O LIG 1 -3.818 3.186 -0.204 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 -4.469 -0.497 2.357 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -5.754 -2.022 0.880 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.672 -0.543 -1.644 0.00 0.00 +0.013 C ATOM 28 C LIG 1 0.272 0.054 -1.729 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -3.208 0.851 -0.039 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -0.086 0.441 -3.161 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -0.183 2.954 -2.784 0.00 0.00 +0.011 C ENDROOT BRANCH 5 32 ATOM 32 C LIG 1 -0.330 -0.135 0.665 0.00 0.00 +0.219 C ATOM 33 N LIG 1 0.244 1.036 1.115 0.00 0.00 -0.315 N ATOM 34 H LIG 1 0.320 1.830 0.493 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -0.312 -1.158 1.344 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 0.982 1.100 2.363 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 C LIG 1 2.396 0.532 2.226 0.00 0.00 +0.019 C BRANCH 37 38 ATOM 38 C LIG 1 3.263 1.345 1.259 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 4.676 0.781 1.088 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 4.696 -0.584 0.396 0.00 0.00 +0.101 C BRANCH 40 41 ATOM 41 N LIG 1 6.063 -1.035 0.163 0.00 0.00 -0.343 N ATOM 42 H LIG 1 6.578 -1.212 1.033 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 6.872 -0.482 -0.824 0.00 0.00 +0.040 A ATOM 44 C LIG 1 8.257 -0.552 -0.734 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.111 -1.048 0.349 0.00 0.00 +0.256 C ATOM 46 N LIG 1 10.408 -0.930 -0.075 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.476 -0.306 -1.290 0.00 0.00 +0.255 C ATOM 48 O LIG 1 11.456 0.053 -1.914 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 8.702 -1.455 1.421 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.101 -0.091 -1.731 0.00 0.00 +0.051 A ATOM 51 C LIG 1 8.624 0.470 -2.897 0.00 0.00 +0.014 A ATOM 52 C LIG 1 7.239 0.539 -3.039 0.00 0.00 +0.003 A ATOM 53 C LIG 1 6.379 0.059 -2.023 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 11.542 -1.188 0.798 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.011 0.129 1.425 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.303 1.128 1.535 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.293 0.121 1.935 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.591 0.974 2.385 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.235 -0.873 1.834 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.348 -0.743 2.336 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 13.810 -2.146 1.139 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.714 -1.887 0.114 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 5 32 BRANCH 19 63 ATOM 63 C LIG 1 -10.531 2.185 -0.433 0.00 0.00 +0.102 C ATOM 64 N LIG 1 -11.116 3.073 -0.897 0.00 0.00 -0.191 NA ENDBRANCH 19 63 TORSDOF 10