REMARK Name = BDB006044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.259 2.069 1.495 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.136 2.805 0.473 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 2.634 2.816 0.795 0.00 0.00 +0.106 C BRANCH 3 15 ATOM 4 C LIG 1 6.231 0.363 -0.484 0.00 0.00 +0.176 C ATOM 5 C LIG 1 7.500 -0.379 0.014 0.00 0.00 +0.238 C ATOM 6 O LIG 1 8.613 -0.142 -0.468 0.00 0.00 -0.273 OA ATOM 7 N LIG 1 7.332 -1.264 1.080 0.00 0.00 -0.285 N ATOM 8 C LIG 1 6.796 -0.676 2.314 0.00 0.00 +0.078 C ATOM 9 C LIG 1 7.963 -0.778 3.343 0.00 0.00 +0.025 C ATOM 10 C LIG 1 9.164 -1.285 2.537 0.00 0.00 +0.034 C ATOM 11 C LIG 1 5.545 -1.410 2.802 0.00 0.00 +0.041 C ATOM 12 C LIG 1 4.474 -1.634 1.731 0.00 0.00 +0.111 C ATOM 13 N LIG 1 4.245 -0.507 0.824 0.00 0.00 -0.283 N ATOM 14 C LIG 1 3.576 0.598 1.332 0.00 0.00 +0.302 C ATOM 15 N LIG 1 3.314 1.592 0.429 0.00 0.00 -0.299 N ATOM 16 H LIG 1 3.238 1.332 -0.540 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 3.267 0.689 2.513 0.00 0.00 -0.253 OA ATOM 18 C LIG 1 8.473 -2.100 1.457 0.00 0.00 +0.162 C ATOM 19 C LIG 1 4.973 -0.525 -0.459 0.00 0.00 +0.141 C BRANCH 4 21 ATOM 20 C LIG 1 7.223 1.879 -2.263 0.00 0.00 +0.230 C ATOM 21 N LIG 1 6.519 0.774 -1.871 0.00 0.00 -0.301 N ATOM 22 H LIG 1 6.714 0.016 -2.519 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 7.738 1.867 -3.384 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 7.269 3.128 -1.364 0.00 0.00 +0.137 C ATOM 25 C LIG 1 5.974 3.912 -1.521 0.00 0.00 +0.034 C BRANCH 24 27 ATOM 26 C LIG 1 9.606 3.709 -1.060 0.00 0.00 +0.101 C ATOM 27 N LIG 1 8.382 3.999 -1.794 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 8.554 3.790 -2.785 0.00 0.00 +0.122 HD ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 4 21 BRANCH 18 29 ATOM 29 C LIG 1 9.278 -2.756 0.312 0.00 0.00 +0.234 C ATOM 30 N LIG 1 10.554 -2.272 0.134 0.00 0.00 -0.310 N ATOM 31 H LIG 1 10.699 -1.312 0.446 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 8.776 -3.613 -0.415 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 11.363 -2.659 -1.007 0.00 0.00 +0.080 C ATOM 34 C LIG 1 12.890 -2.441 -0.837 0.00 0.00 +0.039 C ATOM 35 C LIG 1 13.419 -2.191 -2.261 0.00 0.00 +0.010 C ATOM 36 C LIG 1 12.201 -2.164 -3.183 0.00 0.00 +0.002 C ATOM 37 C LIG 1 11.018 -1.867 -2.272 0.00 0.00 +0.023 C BRANCH 34 38 ATOM 38 C LIG 1 13.266 -1.363 0.162 0.00 0.00 -0.043 A ATOM 39 C LIG 1 13.201 0.007 -0.127 0.00 0.00 +0.004 A ATOM 40 C LIG 1 13.499 0.960 0.850 0.00 0.00 +0.000 A ATOM 41 C LIG 1 13.857 0.552 2.135 0.00 0.00 +0.000 A ATOM 42 C LIG 1 13.921 -0.803 2.440 0.00 0.00 +0.000 A ATOM 43 C LIG 1 13.628 -1.758 1.459 0.00 0.00 +0.004 A ENDBRANCH 34 38 ENDBRANCH 30 33 ENDBRANCH 18 29 ENDBRANCH 3 15 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 0.040 0.588 1.160 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 -0.712 -0.180 2.260 0.00 0.00 +0.019 C BRANCH 45 46 ATOM 46 C LIG 1 -2.146 0.286 2.510 0.00 0.00 +0.106 C BRANCH 46 47 ATOM 47 N LIG 1 -2.985 0.088 1.347 0.00 0.00 -0.299 N ATOM 48 H LIG 1 -3.032 -0.857 0.998 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -4.112 0.840 1.147 0.00 0.00 +0.302 C ATOM 50 N LIG 1 -4.791 0.581 -0.049 0.00 0.00 -0.283 N ATOM 51 C LIG 1 -5.926 1.476 -0.320 0.00 0.00 +0.141 C ATOM 52 C LIG 1 -6.836 1.193 -1.521 0.00 0.00 +0.176 C ATOM 53 C LIG 1 -7.849 0.103 -1.139 0.00 0.00 +0.238 C ATOM 54 O LIG 1 -9.027 0.375 -0.891 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -7.379 -1.195 -1.050 0.00 0.00 -0.285 N ATOM 56 C LIG 1 -6.270 -1.736 -1.836 0.00 0.00 +0.078 C ATOM 57 C LIG 1 -6.704 -3.184 -2.112 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -7.560 -3.548 -0.908 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -4.911 -1.672 -1.118 0.00 0.00 +0.041 C ATOM 60 C LIG 1 -8.311 -2.248 -0.619 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -4.266 -0.280 -1.115 0.00 0.00 +0.111 C ATOM 62 O LIG 1 -4.476 1.706 1.937 0.00 0.00 -0.253 OA BRANCH 52 63 ATOM 63 N LIG 1 -7.576 2.408 -1.882 0.00 0.00 -0.301 N ATOM 64 H LIG 1 -8.174 2.774 -1.152 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -7.985 2.607 -3.192 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -7.665 1.833 -4.091 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -8.792 3.914 -3.402 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -10.043 3.999 -2.523 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -9.083 4.165 -4.832 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -9.409 5.121 -4.944 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -10.078 3.264 -5.401 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 -8.641 -2.148 0.883 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -9.949 -2.183 1.296 0.00 0.00 -0.310 N ATOM 74 H LIG 1 -10.039 -2.041 2.299 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 -7.765 -2.065 1.746 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -11.156 -2.131 0.479 0.00 0.00 +0.080 C ATOM 77 C LIG 1 -12.441 -1.790 1.280 0.00 0.00 +0.039 C ATOM 78 C LIG 1 -12.757 -3.131 1.975 0.00 0.00 +0.010 C ATOM 79 C LIG 1 -12.260 -4.222 1.032 0.00 0.00 +0.002 C ATOM 80 C LIG 1 -11.494 -3.516 -0.079 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 -12.403 -0.571 2.190 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -11.547 0.517 1.944 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -11.541 1.632 2.788 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -12.416 1.699 3.871 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -13.294 0.650 4.108 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -13.288 -0.467 3.275 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19