REMARK Name = BDB015295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.413 1.890 -1.828 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.069 1.321 -1.416 0.00 0.00 +0.058 A ATOM 3 N LIG 1 0.811 2.207 -0.882 0.00 0.00 -0.258 NA ATOM 4 C LIG 1 2.070 1.774 -0.605 0.00 0.00 +0.124 A ATOM 5 C LIG 1 2.528 0.493 -0.866 0.00 0.00 +0.055 A ATOM 6 C LIG 1 1.601 -0.413 -1.392 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.296 -0.001 -1.673 0.00 0.00 +0.025 A BRANCH 5 8 ATOM 8 C LIG 1 3.941 0.057 -0.685 0.00 0.00 +0.246 C ATOM 9 N LIG 1 4.902 1.032 -0.474 0.00 0.00 -0.307 N ATOM 10 H LIG 1 4.625 1.999 -0.563 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.219 -1.134 -0.790 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 6.305 0.772 -0.765 0.00 0.00 +0.093 C ATOM 13 C LIG 1 6.975 -0.462 -0.144 0.00 0.00 +0.131 C ATOM 14 N LIG 1 8.392 -0.164 -0.334 0.00 0.00 -0.287 N ATOM 15 C LIG 1 9.318 -1.171 -0.550 0.00 0.00 +0.237 C ATOM 16 O LIG 1 8.974 -2.349 -0.461 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 8.616 1.279 -0.218 0.00 0.00 +0.164 C ATOM 18 C LIG 1 7.214 1.909 -0.284 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 9.283 1.632 1.128 0.00 0.00 +0.234 C ATOM 20 N LIG 1 10.056 2.777 1.105 0.00 0.00 -0.307 N ATOM 21 H LIG 1 10.354 3.138 0.211 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 9.125 0.966 2.153 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 10.894 3.149 2.246 0.00 0.00 +0.103 C ATOM 24 C LIG 1 12.329 2.704 2.007 0.00 0.00 -0.024 A ATOM 25 C LIG 1 13.350 3.626 1.709 0.00 0.00 -0.042 A ATOM 26 C LIG 1 14.665 3.167 1.527 0.00 0.00 +0.004 A ATOM 27 C LIG 1 14.961 1.808 1.614 0.00 0.00 +0.000 A ATOM 28 C LIG 1 13.955 0.893 1.891 0.00 0.00 +0.000 A ATOM 29 C LIG 1 13.090 5.115 1.657 0.00 0.00 +0.035 C ATOM 30 C LIG 1 11.612 5.465 1.527 0.00 0.00 +0.007 C ATOM 31 C LIG 1 12.648 1.338 2.098 0.00 0.00 +0.006 A ATOM 32 C LIG 1 10.786 4.654 2.517 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 10.784 -0.777 -0.924 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 11.129 -0.713 -2.456 0.00 0.00 -0.011 C ATOM 35 C LIG 1 11.143 -2.081 -3.145 0.00 0.00 +0.013 C ATOM 36 C LIG 1 10.126 0.172 -3.228 0.00 0.00 +0.013 C ATOM 37 C LIG 1 12.526 -0.071 -2.636 0.00 0.00 +0.013 C ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 N LIG 1 11.811 -1.410 -0.076 0.00 0.00 -0.302 N ATOM 39 H LIG 1 12.458 -0.762 0.350 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 12.287 -2.671 0.112 0.00 0.00 +0.230 C ATOM 41 O LIG 1 13.335 -2.738 0.771 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 11.542 -3.935 -0.357 0.00 0.00 +0.137 C ATOM 43 C LIG 1 10.998 -4.680 0.866 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 12.357 -4.816 -1.244 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 11.787 -5.646 -1.432 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 13.624 -5.261 -0.680 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 33 38 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 48 ATOM 47 C LIG 1 -3.615 1.093 -1.046 0.00 0.00 +0.244 C ATOM 48 N LIG 1 -2.516 0.943 -1.866 0.00 0.00 -0.306 N ATOM 49 H LIG 1 -2.515 0.254 -2.602 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 -3.660 1.903 -0.126 0.00 0.00 -0.270 OA BRANCH 47 58 ATOM 51 C LIG 1 -10.071 0.589 0.285 0.00 0.00 +0.237 C ATOM 52 N LIG 1 -9.279 -0.531 0.010 0.00 0.00 -0.284 N ATOM 53 C LIG 1 -9.629 -1.297 -1.229 0.00 0.00 +0.167 C ATOM 54 C LIG 1 -8.432 -2.046 -1.871 0.00 0.00 +0.067 C ATOM 55 C LIG 1 -7.150 -1.266 -1.727 0.00 0.00 -0.040 A ATOM 56 C LIG 1 -6.912 -0.651 -0.488 0.00 0.00 -0.026 A ATOM 57 C LIG 1 -5.740 0.082 -0.281 0.00 0.00 +0.018 A ATOM 58 C LIG 1 -4.802 0.221 -1.314 0.00 0.00 +0.037 A ATOM 59 C LIG 1 -5.044 -0.396 -2.551 0.00 0.00 +0.013 A ATOM 60 C LIG 1 -6.208 -1.148 -2.750 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -7.960 -0.809 0.576 0.00 0.00 +0.144 C ATOM 62 O LIG 1 -11.147 0.733 -0.308 0.00 0.00 -0.274 OA BRANCH 53 63 ATOM 63 C LIG 1 -10.765 -2.322 -1.026 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -11.130 -2.537 0.281 0.00 0.00 -0.307 N ATOM 65 H LIG 1 -10.679 -1.976 0.997 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 -11.245 -2.946 -1.971 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -12.221 -3.412 0.672 0.00 0.00 +0.103 C ATOM 68 C LIG 1 -11.758 -4.694 1.343 0.00 0.00 -0.024 A ATOM 69 C LIG 1 -12.745 -5.480 1.974 0.00 0.00 -0.042 A ATOM 70 C LIG 1 -12.402 -6.692 2.583 0.00 0.00 +0.004 A ATOM 71 C LIG 1 -11.076 -7.117 2.587 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -10.092 -6.348 1.968 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -14.174 -4.999 1.937 0.00 0.00 +0.035 C ATOM 74 C LIG 1 -14.250 -3.510 2.274 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -10.431 -5.146 1.338 0.00 0.00 +0.006 A ATOM 76 C LIG 1 -13.158 -2.650 1.624 0.00 0.00 +0.027 C ENDBRANCH 64 67 ENDBRANCH 53 63 BRANCH 51 77 ATOM 77 C LIG 1 -9.581 1.671 1.296 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 -10.123 1.515 2.760 0.00 0.00 -0.011 C ATOM 79 C LIG 1 -9.341 0.393 3.490 0.00 0.00 +0.013 C ATOM 80 C LIG 1 -9.886 2.801 3.582 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -11.610 1.103 2.834 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 83 ATOM 82 C LIG 1 -10.825 3.764 0.497 0.00 0.00 +0.230 C ATOM 83 N LIG 1 -9.701 2.968 0.610 0.00 0.00 -0.302 N ATOM 84 H LIG 1 -9.149 3.038 -0.243 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 -11.826 3.691 1.200 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 -10.656 4.817 -0.635 0.00 0.00 +0.137 C ATOM 87 C LIG 1 -11.928 5.654 -0.774 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 -9.866 4.940 -2.959 0.00 0.00 +0.101 C ATOM 89 N LIG 1 -10.266 4.076 -1.859 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 -11.070 3.514 -2.149 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 77 83 ENDBRANCH 51 77 ENDBRANCH 47 58 ENDBRANCH 1 48 TORSDOF 19