REMARK Name = BDB053239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.053 -0.365 -1.914 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.541 0.798 -2.422 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -1.630 1.386 -1.775 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.159 0.821 -0.603 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -1.550 -0.331 -0.083 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.457 -0.919 -0.731 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.311 1.503 0.097 0.00 0.00 +0.180 C BRANCH 7 8 ATOM 8 N LIG 1 -4.380 0.590 0.463 0.00 0.00 -0.247 N ATOM 9 N LIG 1 -5.271 0.169 -0.455 0.00 0.00 -0.065 NA ATOM 10 N LIG 1 -6.122 -0.642 0.159 0.00 0.00 -0.132 NA ATOM 11 C LIG 1 -5.782 -0.698 1.495 0.00 0.00 +0.107 A ATOM 12 C LIG 1 -4.685 0.112 1.704 0.00 0.00 +0.136 A BRANCH 11 13 ATOM 13 C LIG 1 -6.560 -1.526 2.470 0.00 0.00 +0.155 C BRANCH 13 14 ATOM 14 C LIG 1 -5.721 -2.769 2.699 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -5.450 -3.685 1.663 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.671 -4.821 1.899 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.161 -5.064 3.174 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.425 -4.171 4.212 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.197 -3.029 3.977 0.00 0.00 +0.006 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 N LIG 1 -7.859 -1.846 1.935 0.00 0.00 -0.301 N ATOM 21 H LIG 1 -8.037 -1.644 0.958 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -8.918 -2.181 2.741 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -8.812 -2.333 3.958 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -10.208 -2.546 1.986 0.00 0.00 +0.162 C ATOM 25 N LIG 1 -10.373 -1.838 0.703 0.00 0.00 -0.285 N ATOM 26 C LIG 1 -10.720 -2.757 -0.381 0.00 0.00 +0.077 C ATOM 27 C LIG 1 -9.603 -2.870 -1.427 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -9.815 -1.944 -2.628 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -9.175 -0.560 -2.546 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -9.386 0.283 -1.289 0.00 0.00 +0.032 C ATOM 31 C LIG 1 -10.783 0.220 -0.662 0.00 0.00 +0.159 C ATOM 32 C LIG 1 -11.002 -4.083 0.339 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -10.674 -0.488 0.707 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -10.753 0.150 1.759 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -10.150 -4.020 1.594 0.00 0.00 +0.034 C BRANCH 31 36 ATOM 36 N LIG 1 -11.305 1.560 -0.411 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -11.111 1.957 0.504 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -11.928 2.304 -1.380 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -12.142 1.872 -2.514 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -12.364 3.717 -0.926 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -13.892 3.784 -0.974 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -11.696 4.688 -1.812 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -11.999 4.503 -2.772 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -11.954 6.074 -1.457 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 22 24 ENDBRANCH 13 20 ENDBRANCH 11 13 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 45 ATOM 45 C LIG 1 1.211 -0.999 -2.643 0.00 0.00 +0.180 C BRANCH 45 49 ATOM 46 C LIG 1 4.414 -0.865 -1.026 0.00 0.00 +0.107 A ATOM 47 N LIG 1 4.256 0.408 -1.530 0.00 0.00 -0.132 NA ATOM 48 N LIG 1 3.079 0.478 -2.138 0.00 0.00 -0.065 NA ATOM 49 N LIG 1 2.482 -0.723 -2.002 0.00 0.00 -0.247 N ATOM 50 C LIG 1 3.284 -1.600 -1.335 0.00 0.00 +0.136 A BRANCH 46 51 ATOM 51 C LIG 1 5.667 -1.292 -0.319 0.00 0.00 +0.155 C BRANCH 51 52 ATOM 52 C LIG 1 5.255 -1.831 1.042 0.00 0.00 -0.021 A ATOM 53 C LIG 1 4.476 -1.092 1.953 0.00 0.00 +0.006 A ATOM 54 C LIG 1 4.152 -1.621 3.207 0.00 0.00 +0.000 A ATOM 55 C LIG 1 4.609 -2.884 3.572 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.396 -3.622 2.692 0.00 0.00 +0.000 A ATOM 57 C LIG 1 5.718 -3.098 1.437 0.00 0.00 +0.006 A ENDBRANCH 51 52 BRANCH 51 59 ATOM 58 C LIG 1 7.775 -0.108 -0.816 0.00 0.00 +0.234 C ATOM 59 N LIG 1 6.566 -0.173 -0.160 0.00 0.00 -0.301 N ATOM 60 H LIG 1 6.192 0.650 0.285 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 8.189 -1.012 -1.544 0.00 0.00 -0.274 OA BRANCH 58 72 ATOM 62 C LIG 1 12.373 1.037 -1.004 0.00 0.00 +0.159 C ATOM 63 C LIG 1 10.965 0.777 -0.432 0.00 0.00 +0.237 C ATOM 64 O LIG 1 10.835 0.212 0.661 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 9.876 1.190 -1.173 0.00 0.00 -0.285 N ATOM 66 C LIG 1 9.860 1.932 -2.436 0.00 0.00 +0.077 C ATOM 67 C LIG 1 8.420 2.478 -2.538 0.00 0.00 +0.025 C ATOM 68 C LIG 1 7.885 2.430 -1.114 0.00 0.00 +0.034 C ATOM 69 C LIG 1 10.151 1.100 -3.696 0.00 0.00 +0.022 C ATOM 70 C LIG 1 11.582 0.604 -3.897 0.00 0.00 +0.002 C ATOM 71 C LIG 1 11.963 -0.557 -2.980 0.00 0.00 +0.002 C ATOM 72 C LIG 1 8.561 1.192 -0.537 0.00 0.00 +0.162 C ATOM 73 C LIG 1 12.865 -0.159 -1.815 0.00 0.00 +0.032 C BRANCH 62 75 ATOM 74 C LIG 1 13.235 2.494 0.771 0.00 0.00 +0.230 C ATOM 75 N LIG 1 13.276 1.266 0.131 0.00 0.00 -0.303 N ATOM 76 H LIG 1 13.408 0.465 0.737 0.00 0.00 +0.149 HD ATOM 77 O LIG 1 12.604 3.450 0.322 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 14.037 2.564 2.097 0.00 0.00 +0.137 C ATOM 79 C LIG 1 13.383 1.682 3.160 0.00 0.00 +0.034 C BRANCH 78 81 ATOM 80 C LIG 1 15.073 4.757 1.929 0.00 0.00 +0.101 C ATOM 81 N LIG 1 14.059 3.956 2.604 0.00 0.00 -0.309 NA ATOM 82 H LIG 1 13.144 4.367 2.389 0.00 0.00 +0.122 HD ENDBRANCH 78 81 ENDBRANCH 74 78 ENDBRANCH 62 75 ENDBRANCH 58 72 ENDBRANCH 51 59 ENDBRANCH 46 51 ENDBRANCH 45 49 ENDBRANCH 1 45 TORSDOF 18