REMARK Name = BDB042286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 1.324 -1.042 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -1.354 1.580 -0.240 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.441 0.707 -0.247 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.398 -0.441 -1.041 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.290 -0.709 -1.850 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.204 0.169 -1.841 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.576 -1.328 -1.061 0.00 0.00 +0.246 C ATOM 8 N LIG 1 -3.457 -2.639 -0.595 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -2.240 -3.202 -0.016 0.00 0.00 +0.132 C ATOM 10 O LIG 1 -4.623 -0.845 -1.491 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.604 -3.535 -0.754 0.00 0.00 +0.111 C BRANCH 11 12 ATOM 12 C LIG 1 -5.272 -3.966 0.572 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -5.622 -2.799 1.506 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -6.787 -1.962 0.987 0.00 0.00 +0.085 C ATOM 15 N LIG 1 -7.968 -2.788 0.724 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 -7.713 -3.898 -0.191 0.00 0.00 +0.085 C ATOM 17 C LIG 1 -6.552 -4.774 0.300 0.00 0.00 +0.020 C BRANCH 15 18 ATOM 18 C LIG 1 -9.173 -2.001 0.401 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -9.095 -0.772 -0.576 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -10.366 -0.009 -0.726 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.105 1.217 -1.528 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.098 1.065 -2.709 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -7.758 1.754 -2.415 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.890 -0.326 -3.126 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -8.120 -0.372 -3.787 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.601 -1.219 -1.988 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -11.018 0.333 0.555 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -12.297 1.171 0.368 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -13.389 0.534 -0.209 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.645 1.062 -0.393 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -15.467 0.191 -0.989 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -16.772 0.499 -1.254 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -17.385 -0.169 -1.703 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -17.332 1.715 -0.924 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -16.422 2.699 -0.240 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -18.503 1.972 -1.184 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -14.804 -1.117 -1.303 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -14.806 -1.413 -2.806 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -15.438 -2.277 -0.528 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -15.135 2.359 -0.018 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -13.364 -0.829 -0.794 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -12.300 2.346 0.748 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.997 4.038 0.121 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -17.625 4.056 1.498 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -16.849 4.360 2.630 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -17.424 4.354 3.901 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -18.770 4.041 4.043 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -19.319 4.031 5.266 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -19.554 3.731 2.938 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -18.982 3.736 1.666 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 0.945 2.277 -1.025 0.00 0.00 +0.131 C BRANCH 51 53 ATOM 52 N LIG 1 3.113 2.795 0.084 0.00 0.00 -0.304 N ATOM 53 C LIG 1 2.035 1.910 -0.022 0.00 0.00 +0.220 C ATOM 54 O LIG 1 1.976 0.882 0.654 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 3.302 3.966 -0.764 0.00 0.00 +0.132 C BRANCH 52 56 ATOM 56 C LIG 1 4.225 2.436 0.970 0.00 0.00 +0.111 C BRANCH 56 60 ATOM 57 N LIG 1 7.145 -0.562 0.196 0.00 0.00 -0.301 NA ATOM 58 C LIG 1 6.850 0.182 1.430 0.00 0.00 +0.085 C ATOM 59 C LIG 1 6.638 1.679 1.204 0.00 0.00 +0.020 C ATOM 60 C LIG 1 5.486 1.962 0.222 0.00 0.00 +0.009 C ATOM 61 C LIG 1 5.205 0.741 -0.670 0.00 0.00 +0.020 C ATOM 62 C LIG 1 6.506 0.015 -0.998 0.00 0.00 +0.085 C BRANCH 57 63 ATOM 63 C LIG 1 8.592 -0.750 -0.034 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 10.871 -5.656 1.194 0.00 0.00 +0.025 C ATOM 65 C LIG 1 10.843 -4.332 0.429 0.00 0.00 +0.065 C ATOM 66 N LIG 1 9.559 -4.152 -0.275 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 9.115 -5.052 -0.449 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 8.648 -3.276 0.473 0.00 0.00 +0.101 C ATOM 69 C LIG 1 9.243 -1.871 0.836 0.00 0.00 +0.085 C ATOM 70 N LIG 1 10.744 -1.822 0.904 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 11.220 -3.149 1.369 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 11.387 -1.446 -0.377 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 12.913 -1.285 -0.234 0.00 0.00 +0.234 C ATOM 74 N LIG 1 13.360 -0.185 0.492 0.00 0.00 -0.268 N ATOM 75 C LIG 1 14.662 0.238 0.625 0.00 0.00 +0.057 A ATOM 76 C LIG 1 14.752 1.325 1.399 0.00 0.00 +0.048 A ATOM 77 N LIG 1 15.949 1.932 1.650 0.00 0.00 -0.324 N ATOM 78 H LIG 1 16.009 2.748 2.244 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 17.138 1.480 1.120 0.00 0.00 +0.253 A ATOM 80 C LIG 1 17.048 0.280 0.218 0.00 0.00 +0.023 A ATOM 81 O LIG 1 18.203 2.030 1.382 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 13.425 1.781 1.927 0.00 0.00 +0.023 C ATOM 83 C LIG 1 13.368 1.718 3.456 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.066 3.187 1.433 0.00 0.00 +0.019 C ATOM 85 C LIG 1 15.847 -0.306 0.023 0.00 0.00 +0.034 A ATOM 86 C LIG 1 12.491 0.714 1.290 0.00 0.00 +0.126 C ATOM 87 O LIG 1 13.658 -2.103 -0.781 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 18.324 -0.223 -0.393 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 18.659 0.465 -1.699 0.00 0.00 -0.043 A ATOM 90 C LIG 1 18.169 -0.038 -2.915 0.00 0.00 +0.007 A ATOM 91 C LIG 1 18.457 0.612 -4.116 0.00 0.00 +0.038 A ATOM 92 C LIG 1 19.229 1.767 -4.102 0.00 0.00 +0.123 A ATOM 93 F LIG 1 19.500 2.393 -5.255 0.00 0.00 -0.205 F ATOM 94 C LIG 1 19.720 2.285 -2.910 0.00 0.00 +0.038 A ATOM 95 C LIG 1 19.433 1.636 -1.708 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 60 ENDBRANCH 52 56 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 19