REMARK Name = BDB042339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.013 -1.355 0.637 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.343 -1.026 0.508 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.331 -1.966 0.800 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.958 -3.245 1.212 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.387 -3.570 1.369 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.373 -2.623 1.091 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 2.679 -1.760 0.687 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 3.128 -0.403 0.773 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 4.649 -0.380 1.006 0.00 0.00 +0.170 C ATOM 10 O LIG 1 4.906 -0.899 2.329 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 6.155 -1.586 2.438 0.00 0.00 +0.175 C ATOM 12 C LIG 1 7.226 -0.986 1.517 0.00 0.00 +0.112 C ATOM 13 N LIG 1 6.885 -1.161 0.086 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 5.413 -1.148 -0.098 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 7.573 -0.170 -0.767 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 9.134 -0.317 -0.775 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.862 0.781 -1.451 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 9.770 0.726 -2.920 0.00 0.00 +0.103 C ATOM 19 C LIG 1 9.674 -0.706 -3.523 0.00 0.00 +0.065 C ATOM 20 C LIG 1 10.343 -0.759 -4.896 0.00 0.00 +0.025 C ATOM 21 N LIG 1 10.258 -1.722 -2.642 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 10.180 -2.648 -3.058 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 9.555 -1.723 -1.344 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.642 2.149 -0.950 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 9.638 2.273 0.576 0.00 0.00 +0.234 C ATOM 26 N LIG 1 10.727 1.937 1.349 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.037 1.543 1.038 0.00 0.00 +0.058 A ATOM 28 C LIG 1 12.730 1.206 2.201 0.00 0.00 +0.070 A ATOM 29 N LIG 1 14.008 0.786 2.260 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 14.635 0.698 1.066 0.00 0.00 +0.115 A ATOM 31 C LIG 1 14.047 1.021 -0.159 0.00 0.00 -0.023 A ATOM 32 C LIG 1 11.838 1.286 3.419 0.00 0.00 +0.025 C ATOM 33 C LIG 1 12.471 2.090 4.556 0.00 0.00 +0.019 C ATOM 34 C LIG 1 11.471 -0.129 3.891 0.00 0.00 +0.019 C ATOM 35 C LIG 1 12.710 1.452 -0.164 0.00 0.00 +0.030 A ATOM 36 C LIG 1 10.617 2.011 2.817 0.00 0.00 +0.126 C ATOM 37 O LIG 1 8.601 2.688 1.118 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 14.833 0.898 -1.439 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 C LIG 1 15.074 -0.530 -1.872 0.00 0.00 -0.043 A ATOM 40 C LIG 1 14.026 -1.303 -2.389 0.00 0.00 +0.004 A ATOM 41 C LIG 1 14.244 -2.625 -2.780 0.00 0.00 +0.000 A ATOM 42 C LIG 1 15.511 -3.189 -2.667 0.00 0.00 +0.000 A ATOM 43 C LIG 1 16.561 -2.432 -2.147 0.00 0.00 +0.000 A ATOM 44 C LIG 1 16.343 -1.111 -1.751 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 45 ATOM 45 O LIG 1 -1.877 -0.348 0.311 0.00 0.00 -0.489 OA BRANCH 45 46 ATOM 46 C LIG 1 -3.226 -0.702 -0.024 0.00 0.00 +0.261 C BRANCH 46 49 ATOM 47 N LIG 1 -6.736 -0.210 1.110 0.00 0.00 -0.296 NA ATOM 48 C LIG 1 -5.560 -1.082 0.903 0.00 0.00 +0.119 C ATOM 49 C LIG 1 -4.173 -0.431 1.154 0.00 0.00 +0.170 C ATOM 50 O LIG 1 -4.284 0.994 1.327 0.00 0.00 -0.371 OA ATOM 51 C LIG 1 -5.164 1.323 2.403 0.00 0.00 +0.175 C ATOM 52 C LIG 1 -6.517 0.583 2.327 0.00 0.00 +0.112 C BRANCH 47 53 ATOM 53 C LIG 1 -6.999 0.592 -0.107 0.00 0.00 +0.104 C BRANCH 53 59 ATOM 54 C LIG 1 -7.439 4.438 -3.043 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -7.477 3.364 -1.958 0.00 0.00 +0.065 C ATOM 56 N LIG 1 -8.030 3.927 -0.718 0.00 0.00 -0.311 NA ATOM 57 H LIG 1 -7.487 4.734 -0.416 0.00 0.00 +0.122 HD ATOM 58 C LIG 1 -8.057 2.908 0.355 0.00 0.00 +0.101 C ATOM 59 C LIG 1 -8.327 1.427 -0.087 0.00 0.00 +0.085 C ATOM 60 N LIG 1 -9.049 1.463 -1.382 0.00 0.00 -0.287 NA ATOM 61 C LIG 1 -8.280 2.121 -2.447 0.00 0.00 +0.103 C BRANCH 60 62 ATOM 62 C LIG 1 -9.665 0.202 -1.805 0.00 0.00 +0.181 C BRANCH 62 63 ATOM 63 C LIG 1 -10.774 -0.259 -0.844 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -11.879 0.569 -0.718 0.00 0.00 -0.268 N ATOM 65 C LIG 1 -12.998 0.324 0.098 0.00 0.00 +0.058 A ATOM 66 C LIG 1 -13.934 1.347 -0.022 0.00 0.00 +0.070 A ATOM 67 N LIG 1 -15.114 1.398 0.627 0.00 0.00 -0.257 NA ATOM 68 C LIG 1 -15.356 0.348 1.446 0.00 0.00 +0.115 A ATOM 69 C LIG 1 -14.485 -0.729 1.643 0.00 0.00 -0.023 A ATOM 70 C LIG 1 -13.491 2.376 -1.040 0.00 0.00 +0.025 C ATOM 71 C LIG 1 -13.516 3.794 -0.463 0.00 0.00 +0.019 C ATOM 72 C LIG 1 -14.352 2.284 -2.302 0.00 0.00 +0.019 C ATOM 73 C LIG 1 -13.271 -0.735 0.942 0.00 0.00 +0.030 A ATOM 74 C LIG 1 -12.044 1.906 -1.323 0.00 0.00 +0.126 C ATOM 75 O LIG 1 -10.662 -1.347 -0.272 0.00 0.00 -0.274 OA BRANCH 69 76 ATOM 76 C LIG 1 -14.858 -1.859 2.564 0.00 0.00 +0.071 C BRANCH 76 77 ATOM 77 C LIG 1 -15.438 -3.052 1.844 0.00 0.00 -0.043 A ATOM 78 C LIG 1 -14.611 -4.116 1.456 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -15.143 -5.210 0.773 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -16.502 -5.248 0.464 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -17.330 -4.192 0.835 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -16.804 -3.098 1.523 0.00 0.00 +0.004 A ENDBRANCH 76 77 ENDBRANCH 69 76 ENDBRANCH 62 63 ENDBRANCH 60 62 ENDBRANCH 53 59 ENDBRANCH 47 53 ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18