REMARK Name = BDB042254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.387 0.184 1.099 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -1.155 1.447 1.661 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.089 2.239 1.224 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.780 1.780 0.227 0.00 0.00 -0.022 A ATOM 5 C LIG 1 0.552 0.518 -0.335 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.511 -0.275 0.107 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.921 2.643 -0.257 0.00 0.00 +0.195 C BRANCH 7 8 ATOM 8 O LIG 1 2.628 3.245 0.828 0.00 0.00 -0.373 OA BRANCH 8 9 ATOM 9 C LIG 1 3.571 2.372 1.464 0.00 0.00 +0.193 C BRANCH 9 10 ATOM 10 C LIG 1 4.941 2.377 0.760 0.00 0.00 +0.158 C ATOM 11 O LIG 1 5.556 3.656 0.958 0.00 0.00 -0.372 OA ATOM 12 C LIG 1 6.909 3.716 0.498 0.00 0.00 +0.175 C ATOM 13 C LIG 1 7.484 2.385 -0.019 0.00 0.00 +0.112 C ATOM 14 N LIG 1 7.256 1.308 0.951 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 5.828 1.235 1.319 0.00 0.00 +0.118 C BRANCH 14 16 ATOM 16 C LIG 1 7.855 0.032 0.516 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 8.253 -0.962 1.667 0.00 0.00 +0.085 C ATOM 18 N LIG 1 9.305 -1.944 1.243 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 9.509 -3.002 2.256 0.00 0.00 +0.103 C ATOM 20 C LIG 1 8.195 -3.708 2.661 0.00 0.00 +0.065 C ATOM 21 C LIG 1 8.467 -4.769 3.729 0.00 0.00 +0.025 C ATOM 22 N LIG 1 7.216 -2.746 3.192 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 7.632 -2.289 4.006 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 6.976 -1.704 2.178 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 10.609 -1.342 0.850 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 11.278 -0.417 1.879 0.00 0.00 +0.234 C ATOM 27 N LIG 1 12.221 0.501 1.437 0.00 0.00 -0.268 N ATOM 28 C LIG 1 12.890 0.683 0.249 0.00 0.00 +0.057 A ATOM 29 C LIG 1 13.657 1.781 0.297 0.00 0.00 +0.048 A ATOM 30 N LIG 1 14.409 2.191 -0.768 0.00 0.00 -0.324 N ATOM 31 H LIG 1 14.959 3.040 -0.724 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 14.446 1.508 -1.961 0.00 0.00 +0.253 A ATOM 33 C LIG 1 13.661 0.228 -2.007 0.00 0.00 +0.023 A ATOM 34 O LIG 1 15.083 1.925 -2.921 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 13.582 2.503 1.611 0.00 0.00 +0.023 C ATOM 36 C LIG 1 14.951 2.646 2.281 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.912 3.874 1.461 0.00 0.00 +0.019 C ATOM 38 C LIG 1 12.918 -0.131 -0.938 0.00 0.00 +0.034 A ATOM 39 C LIG 1 12.679 1.527 2.400 0.00 0.00 +0.126 C ATOM 40 O LIG 1 10.993 -0.463 3.082 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 13.736 -0.576 -3.275 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 14.893 -1.552 -3.284 0.00 0.00 -0.043 A ATOM 43 C LIG 1 14.734 -2.855 -2.786 0.00 0.00 +0.007 A ATOM 44 C LIG 1 15.810 -3.743 -2.780 0.00 0.00 +0.038 A ATOM 45 C LIG 1 17.044 -3.331 -3.270 0.00 0.00 +0.123 A ATOM 46 F LIG 1 18.075 -4.186 -3.264 0.00 0.00 -0.205 F ATOM 47 C LIG 1 17.222 -2.047 -3.768 0.00 0.00 +0.038 A ATOM 48 C LIG 1 16.149 -1.155 -3.772 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 49 ATOM 49 C LIG 1 -2.513 -0.676 1.618 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 -3.410 -1.363 0.578 0.00 0.00 +0.007 C BRANCH 50 51 ATOM 51 C LIG 1 -4.455 -0.456 -0.093 0.00 0.00 +0.033 C BRANCH 51 54 ATOM 52 N LIG 1 -5.728 0.958 -2.949 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -4.962 1.450 -1.786 0.00 0.00 +0.116 C ATOM 54 C LIG 1 -3.896 0.506 -1.153 0.00 0.00 +0.132 C ATOM 55 O LIG 1 -3.137 -0.204 -2.144 0.00 0.00 -0.374 OA ATOM 56 C LIG 1 -3.956 -0.814 -3.143 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -4.816 0.233 -3.854 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -6.928 0.173 -2.611 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -11.641 1.170 -3.653 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -10.403 0.311 -3.946 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -9.305 1.124 -4.500 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -9.668 1.759 -5.210 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -8.626 1.907 -3.451 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -8.160 1.062 -2.224 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -9.336 0.335 -1.661 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -9.970 -0.507 -2.696 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -9.024 -0.419 -0.435 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -10.294 -0.978 0.227 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.197 -0.064 0.754 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.425 -0.351 1.306 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -13.058 0.756 1.708 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -14.300 0.709 2.275 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.770 1.551 2.580 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.989 -0.469 2.463 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -14.297 -1.721 1.997 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -16.095 -0.486 2.992 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -12.264 2.005 1.466 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.891 2.703 2.779 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.991 2.976 0.530 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -13.060 -1.630 1.465 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -11.007 1.406 0.775 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.452 -2.203 0.262 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -15.018 -3.023 2.195 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -15.907 -3.391 1.026 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.404 -4.164 -0.033 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -16.220 -4.485 -1.120 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -17.532 -4.030 -1.151 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -18.312 -4.337 -2.196 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -18.045 -3.254 -0.119 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -17.233 -2.934 0.970 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20