REMARK Name = BDB055908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.350 -0.126 -3.149 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.175 0.388 -2.574 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.001 0.521 -3.330 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.991 0.120 -4.677 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.178 -0.364 -5.265 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.344 -0.484 -4.505 0.00 0.00 +0.023 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 5.610 -0.271 1.478 0.00 0.00 +0.176 C ATOM 8 C LIG 1 6.855 -1.114 1.100 0.00 0.00 +0.238 C ATOM 9 O LIG 1 7.974 -0.665 1.423 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 6.828 -2.284 0.372 0.00 0.00 -0.285 N ATOM 11 C LIG 1 5.744 -2.741 -0.498 0.00 0.00 +0.078 C ATOM 12 C LIG 1 6.064 -4.213 -0.814 0.00 0.00 +0.025 C ATOM 13 C LIG 1 7.519 -4.362 -0.435 0.00 0.00 +0.034 C ATOM 14 C LIG 1 5.601 -1.893 -1.769 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.253 -0.427 -1.511 0.00 0.00 +0.111 C ATOM 16 N LIG 1 4.082 -0.278 -0.652 0.00 0.00 -0.283 N ATOM 17 C LIG 1 2.746 -0.276 -1.091 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.570 -0.274 -2.453 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.341 -0.583 -3.018 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 1.816 -0.301 -0.288 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 7.683 -3.428 0.766 0.00 0.00 +0.162 C ATOM 22 C LIG 1 4.238 -0.435 0.809 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 5.470 2.053 2.315 0.00 0.00 +0.230 C ATOM 24 N LIG 1 6.033 1.141 1.449 0.00 0.00 -0.301 N ATOM 25 H LIG 1 6.994 1.315 1.166 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 4.626 1.717 3.152 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.009 3.499 2.217 0.00 0.00 +0.137 C ATOM 28 C LIG 1 6.650 3.894 0.881 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 8.115 3.100 3.474 0.00 0.00 +0.101 C ATOM 30 N LIG 1 6.846 3.833 3.387 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 7.014 4.835 3.398 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 9.196 -3.375 1.062 0.00 0.00 +0.234 C ATOM 33 N LIG 1 9.872 -2.273 0.598 0.00 0.00 -0.303 N ATOM 34 H LIG 1 9.300 -1.433 0.484 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 9.761 -4.338 1.583 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.257 -2.034 0.980 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 11.428 -0.579 1.425 0.00 0.00 -0.023 A ATOM 38 C LIG 1 11.386 -0.256 2.794 0.00 0.00 +0.006 A ATOM 39 C LIG 1 11.491 1.069 3.224 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.641 2.096 2.294 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.670 1.801 0.937 0.00 0.00 +0.000 A ATOM 42 C LIG 1 11.556 0.476 0.502 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 12.254 -2.491 -0.088 0.00 0.00 -0.023 A ATOM 44 C LIG 1 11.981 -2.415 -1.460 0.00 0.00 +0.006 A ATOM 45 C LIG 1 12.929 -2.821 -2.398 0.00 0.00 +0.000 A ATOM 46 C LIG 1 14.152 -3.350 -1.977 0.00 0.00 +0.000 A ATOM 47 C LIG 1 14.428 -3.447 -0.619 0.00 0.00 +0.000 A ATOM 48 C LIG 1 13.502 -2.991 0.312 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 3 49 ATOM 49 N LIG 1 -2.202 1.088 -2.848 0.00 0.00 -0.269 N ATOM 50 H LIG 1 -2.957 1.113 -3.516 0.00 0.00 +0.156 HD ATOM 51 C LIG 1 -2.482 1.505 -1.559 0.00 0.00 +0.307 C ATOM 52 N LIG 1 -3.602 2.337 -1.448 0.00 0.00 -0.283 N ATOM 53 C LIG 1 -3.927 2.883 -0.114 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -5.208 2.330 0.534 0.00 0.00 +0.176 C ATOM 55 C LIG 1 -6.456 2.962 -0.109 0.00 0.00 +0.238 C ATOM 56 O LIG 1 -6.765 4.142 0.085 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -7.162 2.168 -1.018 0.00 0.00 -0.285 N ATOM 58 C LIG 1 -6.885 2.362 -2.434 0.00 0.00 +0.078 C ATOM 59 C LIG 1 -8.043 1.628 -3.103 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -9.225 2.067 -2.250 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -5.533 1.859 -2.940 0.00 0.00 +0.041 C ATOM 62 C LIG 1 -8.631 2.210 -0.846 0.00 0.00 +0.162 C ATOM 63 C LIG 1 -4.395 2.819 -2.580 0.00 0.00 +0.111 C ATOM 64 O LIG 1 -1.813 1.190 -0.575 0.00 0.00 -0.252 OA BRANCH 54 65 ATOM 65 N LIG 1 -5.220 0.870 0.556 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -5.320 0.405 -0.328 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 -5.425 0.155 1.716 0.00 0.00 +0.230 C ATOM 68 O LIG 1 -5.520 0.710 2.810 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 -5.371 -1.402 1.578 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -5.791 -1.974 0.218 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 -6.049 -2.076 2.712 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -5.706 -1.615 3.561 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -7.494 -1.912 2.703 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 -9.132 1.133 0.132 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -10.487 1.164 0.375 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -11.080 1.804 -0.140 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -8.387 0.334 0.680 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -11.128 0.325 1.385 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -12.378 1.060 1.878 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -12.223 2.255 2.612 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -13.325 2.988 3.058 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -14.608 2.532 2.791 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -14.791 1.366 2.049 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -13.686 0.639 1.598 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -11.325 -1.120 0.913 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -11.566 -1.443 -0.437 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -11.704 -2.773 -0.837 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -11.619 -3.804 0.102 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -11.386 -3.510 1.441 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -11.252 -2.179 1.846 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 3 49 TORSDOF 16