REMARK Name = BDB064814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.810 -3.282 0.472 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.913 -2.283 0.044 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.889 -2.055 0.773 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.841 -1.610 -1.143 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.671 -1.054 -1.349 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.692 -1.428 -2.035 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -2.604 -0.423 -1.563 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.464 -0.493 -2.033 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.838 0.520 -0.600 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.962 1.000 -0.397 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.038 1.367 -0.480 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -3.705 2.876 -0.605 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.471 3.650 -1.172 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.620 3.296 0.125 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.998 2.594 0.522 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.985 4.611 0.010 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.247 4.683 -1.350 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -1.596 5.447 -2.256 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.208 3.836 -1.644 0.00 0.00 -0.300 N ATOM 20 H LIG 1 0.062 4.035 -2.600 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.928 3.469 -0.777 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.654 2.332 0.244 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.476 1.920 0.526 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.718 1.711 0.842 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.442 0.996 1.511 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.049 1.546 0.278 0.00 0.00 +0.200 C ATOM 27 C LIG 1 3.966 0.818 1.266 0.00 0.00 +0.231 C ATOM 28 O LIG 1 3.548 0.340 2.320 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 5.285 0.661 0.940 0.00 0.00 -0.303 N ATOM 30 H LIG 1 5.830 0.235 1.686 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 6.019 1.260 -0.179 0.00 0.00 +0.159 C ATOM 32 C LIG 1 7.295 0.429 -0.461 0.00 0.00 +0.234 C ATOM 33 O LIG 1 8.419 0.932 -0.449 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 7.189 -0.888 -0.811 0.00 0.00 -0.302 N ATOM 35 H LIG 1 8.097 -1.341 -0.805 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 6.003 -1.755 -0.827 0.00 0.00 +0.159 C ATOM 37 C LIG 1 5.791 -2.383 0.567 0.00 0.00 +0.233 C ATOM 38 O LIG 1 6.729 -2.521 1.358 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.553 -2.834 0.923 0.00 0.00 -0.314 N ATOM 40 H LIG 1 4.536 -3.284 1.832 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.370 -2.988 0.095 0.00 0.00 +0.104 C ATOM 42 C LIG 1 2.097 -2.721 0.893 0.00 0.00 +0.019 C ATOM 43 C LIG 1 0.875 -2.699 -0.025 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.425 -2.304 0.682 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -0.875 -3.226 1.818 0.00 0.00 +0.138 C ATOM 46 C LIG 1 -2.214 -2.788 2.452 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -2.231 -2.310 3.593 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -3.416 -2.921 1.830 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.174 -2.595 2.427 0.00 0.00 +0.149 HD ENDROOT BRANCH 45 50 ATOM 50 N LIG 1 -0.913 -4.647 1.431 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -1.555 -4.791 0.660 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -1.275 -5.190 2.221 0.00 0.00 +0.119 HD ENDBRANCH 45 50 BRANCH 21 53 ATOM 53 C LIG 1 1.684 4.685 -0.165 0.00 0.00 +0.141 C ATOM 54 C LIG 1 2.448 5.461 -1.237 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O LIG 1 0.797 5.587 0.485 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 1.321 6.299 0.897 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 21 53 BRANCH 16 57 ATOM 57 C LIG 1 -2.925 5.813 0.207 0.00 0.00 +0.043 C BRANCH 57 58 ATOM 58 C LIG 1 -3.760 5.757 1.485 0.00 0.00 +0.123 C BRANCH 58 59 ATOM 59 C LIG 1 -2.929 5.858 2.743 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -1.779 6.260 2.806 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -3.624 5.486 3.844 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -4.535 5.198 3.652 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 16 57 BRANCH 11 63 ATOM 63 C LIG 1 -4.758 1.132 0.858 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -6.221 1.587 0.859 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -7.028 1.063 -0.305 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -7.280 1.707 -1.313 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -7.394 -0.227 -0.194 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -7.044 -0.728 0.587 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 11 63 BRANCH 31 69 ATOM 69 C LIG 1 6.356 2.724 0.148 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 6.819 3.510 -1.083 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 6.656 4.994 -0.867 0.00 0.00 +0.305 C ATOM 72 O LIG 1 5.686 5.493 -0.310 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 7.652 5.735 -1.392 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 8.373 5.224 -1.806 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 31 69 BRANCH 36 75 ATOM 75 C LIG 1 6.144 -2.822 -1.927 0.00 0.00 +0.041 C BRANCH 75 76 ATOM 76 C LIG 1 7.206 -3.894 -1.660 0.00 0.00 +0.098 C BRANCH 76 77 ATOM 77 C LIG 1 6.662 -5.031 -0.825 0.00 0.00 +0.211 C ATOM 78 O LIG 1 5.687 -5.696 -1.155 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 7.331 -5.275 0.337 0.00 0.00 -0.329 N ATOM 80 H LIG 1 6.902 -5.971 0.934 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 7.734 -4.487 0.836 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 36 75 BRANCH 6 82 ATOM 82 C LIG 1 -4.092 -1.162 -3.488 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 -4.861 0.112 -3.640 0.00 0.00 +0.307 C ATOM 84 O LIG 1 -4.413 1.167 -4.051 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -6.120 -0.010 -3.176 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -6.526 0.893 -3.157 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 6 82 BRANCH 1 87 ATOM 87 C LIG 1 -4.348 -4.724 0.328 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -6.271 -6.278 0.825 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -5.341 -5.208 1.411 0.00 0.00 -0.015 C ATOM 90 C LIG 1 -4.625 -5.802 2.629 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 23