REMARK Name = BDB044667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.856 1.006 -0.805 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.022 -0.210 -1.475 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.042 -1.113 -1.570 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.288 -0.835 -0.985 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.439 0.378 -0.303 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.377 1.284 -0.204 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.946 1.971 -1.638 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.935 1.262 -2.369 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.939 2.029 -0.702 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -1.905 2.884 0.178 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.062 1.246 -0.247 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.010 1.791 -0.965 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.884 1.584 -2.412 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -4.953 2.715 -2.870 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.039 2.934 -1.659 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.020 2.753 -0.490 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -7.790 0.407 -0.785 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.284 0.188 -2.727 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.126 -0.864 -2.456 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.956 -0.643 -1.902 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.149 0.033 -3.179 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.703 -2.253 -2.486 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -5.574 -2.778 -1.065 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -6.513 -3.675 -0.519 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -6.342 -4.138 0.796 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.270 -3.700 1.572 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.356 -2.795 1.045 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.668 -4.207 -1.333 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.963 -3.381 -2.581 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.507 -2.337 -0.263 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.673 -3.081 -3.337 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.190 1.612 1.271 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.113 3.911 0.869 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -7.220 3.062 1.503 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -6.737 3.407 2.324 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -8.851 3.520 -0.029 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -8.074 5.362 1.406 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -8.887 5.476 2.692 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -9.816 6.410 -0.003 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -8.406 6.371 0.377 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -8.152 7.295 0.727 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.267 0.827 2.098 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.184 1.243 3.587 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.978 -0.693 2.048 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.709 1.072 1.623 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 2.420 -1.817 -1.195 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.494 -1.776 -0.199 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.813 -1.688 -0.667 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.641 -2.566 -0.404 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.289 -0.335 -1.321 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.699 -0.475 -1.778 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.810 -0.303 -0.961 0.00 0.00 +0.237 C ATOM 53 O LIG 1 8.897 -0.831 -1.244 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 6.900 -1.342 -2.942 0.00 0.00 +0.144 C ATOM 55 C LIG 1 5.785 -1.290 -3.962 0.00 0.00 -0.027 A ATOM 56 C LIG 1 4.628 -0.524 -3.747 0.00 0.00 -0.040 A ATOM 57 C LIG 1 3.630 -0.470 -4.728 0.00 0.00 +0.004 A ATOM 58 C LIG 1 3.764 -1.205 -5.904 0.00 0.00 +0.000 A ATOM 59 C LIG 1 4.899 -1.984 -6.115 0.00 0.00 +0.000 A ATOM 60 C LIG 1 5.906 -2.025 -5.150 0.00 0.00 +0.005 A ATOM 61 C LIG 1 4.487 0.270 -2.477 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 7.743 0.634 0.278 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 8.729 0.065 1.208 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.456 -0.501 0.777 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 8.551 0.013 2.568 0.00 0.00 +0.230 C ATOM 66 O LIG 1 7.627 0.585 3.143 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 9.618 -0.821 3.316 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.322 -2.305 3.113 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 9.597 -0.522 4.766 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 8.610 -0.443 5.032 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 10.247 0.752 5.053 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 8.055 2.130 -0.071 0.00 0.00 -0.011 C ATOM 73 C LIG 1 7.984 3.005 1.200 0.00 0.00 +0.013 C ATOM 74 C LIG 1 9.461 2.293 -0.688 0.00 0.00 +0.013 C ATOM 75 C LIG 1 7.032 2.704 -1.073 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.240 -2.637 0.990 0.00 0.00 +0.107 C ATOM 77 C LIG 1 3.968 -2.172 2.249 0.00 0.00 -0.024 A ATOM 78 C LIG 1 4.590 -3.086 3.123 0.00 0.00 -0.042 A ATOM 79 C LIG 1 5.199 -2.628 4.302 0.00 0.00 +0.004 A ATOM 80 C LIG 1 5.202 -1.275 4.619 0.00 0.00 +0.000 A ATOM 81 C LIG 1 4.584 -0.366 3.768 0.00 0.00 +0.000 A ATOM 82 C LIG 1 4.568 -4.565 2.849 0.00 0.00 +0.035 C ATOM 83 C LIG 1 4.524 -4.864 1.362 0.00 0.00 +0.007 C ATOM 84 C LIG 1 3.970 -0.810 2.599 0.00 0.00 +0.006 A ATOM 85 C LIG 1 3.351 -4.155 0.696 0.00 0.00 +0.027 C ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 18