REMARK Name = BDB006037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.477 1.044 -0.419 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.109 0.651 0.867 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.243 0.482 1.202 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.240 0.704 0.254 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.872 1.117 -1.030 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.475 1.287 -1.365 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 6.558 -0.577 0.614 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.914 -1.091 0.116 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.928 -1.069 0.822 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 7.986 -1.552 -1.186 0.00 0.00 -0.285 N ATOM 11 C LIG 1 6.903 -1.657 -2.184 0.00 0.00 +0.078 C ATOM 12 C LIG 1 7.538 -2.476 -3.325 0.00 0.00 +0.025 C ATOM 13 C LIG 1 8.639 -3.276 -2.647 0.00 0.00 +0.034 C ATOM 14 C LIG 1 6.396 -0.312 -2.743 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.084 0.196 -2.131 0.00 0.00 +0.111 C ATOM 16 N LIG 1 5.126 0.856 -0.823 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.950 1.088 -0.085 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.813 1.145 -0.856 0.00 0.00 -0.269 N ATOM 19 H LIG 1 2.946 1.460 -1.803 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 3.985 1.200 1.137 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 9.181 -2.295 -1.616 0.00 0.00 +0.162 C ATOM 22 C LIG 1 6.361 0.806 -0.036 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 6.202 -1.565 2.921 0.00 0.00 +0.230 C ATOM 24 N LIG 1 6.448 -0.510 2.076 0.00 0.00 -0.301 N ATOM 25 H LIG 1 5.960 0.307 2.441 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 5.650 -1.321 3.995 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.649 -2.989 2.506 0.00 0.00 +0.137 C ATOM 28 C LIG 1 5.898 -4.021 3.351 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 8.671 -4.304 2.095 0.00 0.00 +0.101 C ATOM 30 N LIG 1 8.108 -3.106 2.698 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 8.568 -2.280 2.297 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 10.255 -1.337 -2.175 0.00 0.00 +0.234 C ATOM 33 N LIG 1 10.706 -0.416 -1.246 0.00 0.00 -0.310 N ATOM 34 H LIG 1 10.385 -0.520 -0.282 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 10.693 -1.414 -3.320 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.759 0.506 -1.530 0.00 0.00 +0.081 C ATOM 37 C LIG 1 11.855 1.820 -0.782 0.00 0.00 +0.041 C ATOM 38 C LIG 1 11.469 1.800 -2.239 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 13.191 2.390 -0.340 0.00 0.00 -0.040 A ATOM 40 C LIG 1 13.259 3.199 0.808 0.00 0.00 +0.043 A ATOM 41 C LIG 1 14.467 3.737 1.255 0.00 0.00 +0.135 A ATOM 42 F LIG 1 14.462 4.502 2.356 0.00 0.00 -0.205 F ATOM 43 C LIG 1 15.658 3.494 0.583 0.00 0.00 +0.090 A ATOM 44 C LIG 1 15.619 2.696 -0.564 0.00 0.00 +0.015 A ATOM 45 C LIG 1 14.405 2.160 -1.015 0.00 0.00 +0.005 A BRANCH 43 46 ATOM 46 C LIG 1 16.929 4.092 1.103 0.00 0.00 +0.420 C ATOM 47 F LIG 1 18.028 3.711 0.388 0.00 0.00 -0.166 F ATOM 48 F LIG 1 17.198 3.741 2.391 0.00 0.00 -0.166 F ATOM 49 F LIG 1 16.927 5.454 1.069 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 50 ATOM 50 N LIG 1 -2.607 0.466 0.484 0.00 0.00 -0.269 N ATOM 51 H LIG 1 -3.237 0.676 -0.290 0.00 0.00 +0.156 HD ATOM 52 C LIG 1 -3.230 0.217 1.686 0.00 0.00 +0.307 C ATOM 53 N LIG 1 -4.532 -0.305 1.543 0.00 0.00 -0.283 N ATOM 54 C LIG 1 -4.821 -1.257 0.457 0.00 0.00 +0.141 C ATOM 55 C LIG 1 -5.963 -0.858 -0.487 0.00 0.00 +0.176 C ATOM 56 C LIG 1 -7.205 -1.745 -0.392 0.00 0.00 +0.238 C ATOM 57 O LIG 1 -7.718 -2.160 -1.440 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -7.842 -1.963 0.810 0.00 0.00 -0.285 N ATOM 59 C LIG 1 -7.372 -1.820 2.198 0.00 0.00 +0.078 C ATOM 60 C LIG 1 -8.624 -2.170 3.025 0.00 0.00 +0.025 C ATOM 61 C LIG 1 -9.341 -3.208 2.177 0.00 0.00 +0.034 C ATOM 62 C LIG 1 -6.831 -0.452 2.622 0.00 0.00 +0.041 C ATOM 63 C LIG 1 -9.108 -2.702 0.759 0.00 0.00 +0.162 C ATOM 64 C LIG 1 -5.309 -0.409 2.773 0.00 0.00 +0.111 C ATOM 65 O LIG 1 -2.738 0.427 2.793 0.00 0.00 -0.252 OA BRANCH 55 66 ATOM 66 N LIG 1 -6.375 0.544 -0.450 0.00 0.00 -0.301 N ATOM 67 H LIG 1 -7.330 0.740 -0.174 0.00 0.00 +0.150 HD ATOM 68 C LIG 1 -5.584 1.549 -0.950 0.00 0.00 +0.230 C ATOM 69 O LIG 1 -4.461 1.311 -1.404 0.00 0.00 -0.274 OA BRANCH 68 70 ATOM 70 C LIG 1 -6.147 2.991 -0.817 0.00 0.00 +0.137 C ATOM 71 C LIG 1 -7.642 3.110 -1.115 0.00 0.00 +0.034 C BRANCH 70 72 ATOM 72 N LIG 1 -5.327 3.933 -1.619 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -4.345 3.698 -1.444 0.00 0.00 +0.122 HD ATOM 74 C LIG 1 -5.560 3.843 -3.056 0.00 0.00 +0.101 C ENDBRANCH 70 72 ENDBRANCH 68 70 ENDBRANCH 55 66 BRANCH 63 75 ATOM 75 C LIG 1 -10.257 -1.779 0.298 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -11.327 -2.469 -0.251 0.00 0.00 -0.310 N ATOM 77 H LIG 1 -11.176 -3.429 -0.540 0.00 0.00 +0.149 HD ATOM 78 O LIG 1 -10.243 -0.558 0.451 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 -12.433 -1.782 -0.844 0.00 0.00 +0.081 C ATOM 80 C LIG 1 -13.648 -1.410 -0.022 0.00 0.00 +0.041 C ATOM 81 C LIG 1 -13.734 -2.495 -1.068 0.00 0.00 +0.033 C BRANCH 80 82 ATOM 82 C LIG 1 -14.329 -0.085 -0.254 0.00 0.00 -0.040 A ATOM 83 C LIG 1 -15.699 -0.004 -0.541 0.00 0.00 +0.043 A ATOM 84 C LIG 1 -16.318 1.229 -0.750 0.00 0.00 +0.135 A ATOM 85 F LIG 1 -17.628 1.251 -1.026 0.00 0.00 -0.205 F ATOM 86 C LIG 1 -15.605 2.420 -0.672 0.00 0.00 +0.090 A ATOM 87 C LIG 1 -14.239 2.358 -0.374 0.00 0.00 +0.015 A ATOM 88 C LIG 1 -13.617 1.122 -0.166 0.00 0.00 +0.005 A BRANCH 86 89 ATOM 89 C LIG 1 -16.319 3.717 -0.900 0.00 0.00 +0.420 C ATOM 90 F LIG 1 -15.492 4.800 -0.830 0.00 0.00 -0.166 F ATOM 91 F LIG 1 -17.298 3.950 0.016 0.00 0.00 -0.166 F ATOM 92 F LIG 1 -16.910 3.793 -2.124 0.00 0.00 -0.166 F ENDBRANCH 86 89 ENDBRANCH 80 82 ENDBRANCH 76 79 ENDBRANCH 63 75 ENDBRANCH 4 50 TORSDOF 16