REMARK Name = BDB044289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.422 3.241 -0.589 0.00 0.00 -0.314 N ATOM 2 H LIG 1 2.311 3.021 -0.147 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.135 2.657 -1.808 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.063 2.806 -2.391 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.473 4.068 0.127 0.00 0.00 +0.107 C BRANCH 5 6 ATOM 6 C LIG 1 -0.537 3.244 0.949 0.00 0.00 +0.005 C ATOM 7 C LIG 1 0.178 2.384 1.996 0.00 0.00 +0.009 C BRANCH 6 8 ATOM 8 C LIG 1 -1.561 4.203 1.595 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 -2.675 3.541 2.438 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 N LIG 1 -3.548 4.605 2.970 0.00 0.00 -0.325 NA ATOM 11 H LIG 1 -4.089 4.970 2.182 0.00 0.00 +0.119 HD ATOM 12 H LIG 1 -2.987 5.382 3.310 0.00 0.00 +0.119 HD ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -3.517 2.515 1.632 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 O LIG 1 -4.079 3.175 0.486 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -4.487 2.464 -0.051 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.638 1.897 2.475 0.00 0.00 +0.128 C BRANCH 16 19 ATOM 17 N LIG 1 -6.014 -0.085 2.588 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -6.399 0.381 3.405 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -5.238 0.701 1.767 0.00 0.00 +0.216 C ATOM 20 O LIG 1 -5.054 0.470 0.575 0.00 0.00 -0.276 OA BRANCH 17 21 ATOM 21 C LIG 1 -6.872 -1.131 2.026 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 C LIG 1 -8.283 -0.518 1.878 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -9.069 -1.104 0.909 0.00 0.00 -0.308 N ATOM 24 H LIG 1 -8.587 -1.560 0.144 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -8.683 0.389 2.611 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -10.321 -0.488 0.513 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 -10.113 0.417 -0.680 0.00 0.00 +0.058 A ATOM 28 N LIG 1 -9.457 -0.120 -1.746 0.00 0.00 -0.258 NA ATOM 29 C LIG 1 -9.251 0.684 -2.812 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -9.674 2.001 -2.878 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -10.350 2.530 -1.785 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -10.575 1.731 -0.667 0.00 0.00 +0.025 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 C LIG 1 -6.840 -2.404 2.908 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -7.497 -2.199 4.279 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 -7.151 -4.945 2.842 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -7.446 -3.613 2.167 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 21 33 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 37 ATOM 37 C LIG 1 2.282 1.775 -2.334 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 N LIG 1 2.401 0.600 -1.464 0.00 0.00 -0.302 N ATOM 39 H LIG 1 1.607 -0.035 -1.493 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.641 0.052 -1.207 0.00 0.00 +0.234 C ATOM 41 O LIG 1 4.672 0.711 -1.314 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 3.609 -1.431 -0.782 0.00 0.00 +0.163 C BRANCH 42 43 ATOM 43 N LIG 1 4.941 -2.016 -0.891 0.00 0.00 -0.302 N ATOM 44 H LIG 1 5.644 -1.665 -0.246 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 5.439 -2.380 -2.126 0.00 0.00 +0.234 C ATOM 46 O LIG 1 4.743 -2.416 -3.139 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 6.873 -2.935 -2.099 0.00 0.00 +0.165 C ATOM 48 N LIG 1 7.682 -2.408 -0.991 0.00 0.00 -0.256 N ATOM 49 C LIG 1 8.274 -1.167 -0.989 0.00 0.00 +0.404 C ATOM 50 O LIG 1 9.088 -0.810 -0.148 0.00 0.00 -0.226 OA ATOM 51 C LIG 1 8.125 -3.459 -0.099 0.00 0.00 +0.112 C ATOM 52 C LIG 1 8.029 -4.715 -0.947 0.00 0.00 +0.021 C ATOM 53 C LIG 1 6.820 -4.445 -1.834 0.00 0.00 +0.033 C BRANCH 49 54 ATOM 54 O LIG 1 7.845 -0.412 -2.028 0.00 0.00 -0.445 OA BRANCH 54 55 ATOM 55 C LIG 1 8.347 0.931 -2.239 0.00 0.00 +0.107 C ATOM 56 C LIG 1 8.032 1.855 -1.059 0.00 0.00 +0.055 C ATOM 57 C LIG 1 9.848 0.908 -2.551 0.00 0.00 +0.055 C ATOM 58 C LIG 1 7.599 1.438 -3.480 0.00 0.00 +0.055 C ENDBRANCH 54 55 ENDBRANCH 49 54 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 59 ATOM 59 C LIG 1 2.986 -1.630 0.609 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C LIG 1 3.845 -1.172 1.764 0.00 0.00 -0.045 A ATOM 61 C LIG 1 3.853 0.170 2.167 0.00 0.00 +0.004 A ATOM 62 C LIG 1 4.656 0.583 3.231 0.00 0.00 +0.000 A ATOM 63 C LIG 1 5.467 -0.337 3.896 0.00 0.00 +0.000 A ATOM 64 C LIG 1 5.471 -1.673 3.500 0.00 0.00 +0.000 A ATOM 65 C LIG 1 4.666 -2.089 2.440 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 42 59 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 66 ATOM 66 C LIG 1 2.111 1.371 -3.812 0.00 0.00 +0.086 C BRANCH 66 67 ATOM 67 C LIG 1 1.083 0.304 -4.023 0.00 0.00 +0.038 A ATOM 68 N LIG 1 -0.270 0.543 -3.947 0.00 0.00 -0.348 N ATOM 69 H LIG 1 -0.699 1.436 -3.735 0.00 0.00 +0.166 HD ATOM 70 C LIG 1 -0.908 -0.651 -4.113 0.00 0.00 +0.196 A ATOM 71 N LIG 1 -0.052 -1.630 -4.317 0.00 0.00 -0.244 NA ATOM 72 C LIG 1 1.189 -1.046 -4.280 0.00 0.00 +0.133 A ENDBRANCH 66 67 ENDBRANCH 37 66 ENDBRANCH 3 37 TORSDOF 26