REMARK Name = BDB015323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 1.009 2.273 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -1.616 -0.245 2.446 0.00 0.00 -0.281 N ATOM 3 H LIG 1 -0.967 -1.013 2.566 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.637 2.045 1.972 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.952 -0.631 2.213 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -3.999 0.267 1.998 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -5.285 -0.203 1.674 0.00 0.00 -0.025 A ATOM 8 C LIG 1 -6.431 0.767 1.479 0.00 0.00 +0.144 C ATOM 9 N LIG 1 -7.512 0.294 0.601 0.00 0.00 -0.284 N ATOM 10 C LIG 1 -7.499 -1.115 0.167 0.00 0.00 +0.167 C ATOM 11 C LIG 1 -6.881 -2.059 1.212 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -8.130 1.204 -0.255 0.00 0.00 +0.238 C ATOM 13 O LIG 1 -8.467 0.883 -1.403 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -5.511 -1.585 1.590 0.00 0.00 -0.040 A ATOM 15 C LIG 1 -4.484 -2.485 1.875 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.211 -2.007 2.180 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 -8.925 -1.666 -0.089 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.955 -2.701 -1.004 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -8.103 -3.002 -1.452 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -9.917 -1.288 0.525 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -10.172 -3.415 -1.366 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.038 -4.888 -0.999 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.367 -5.910 -1.913 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -10.237 -7.255 -1.530 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.822 -7.590 -0.241 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.542 -6.585 0.679 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.833 -5.596 -3.314 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.433 -4.197 -3.422 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.648 -5.247 0.304 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.457 -3.174 -2.863 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 -8.449 2.630 0.281 0.00 0.00 +0.175 C BRANCH 31 32 ATOM 32 N LIG 1 -8.269 3.496 -0.895 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -8.537 3.083 -1.783 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -7.570 4.678 -0.855 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -7.138 5.140 0.199 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -7.448 5.409 -2.217 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -6.790 4.546 -3.288 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -6.808 6.738 -2.047 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -7.192 7.131 -1.182 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -5.358 6.686 -1.890 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -9.886 2.747 0.910 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -10.155 4.213 1.310 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -10.968 2.284 -0.079 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 S LIG 1 -9.925 1.750 2.492 0.00 0.00 -0.149 S BRANCH 44 45 ATOM 45 C LIG 1 -11.697 1.718 2.918 0.00 0.00 +0.111 C BRANCH 45 46 ATOM 46 C LIG 1 -12.349 0.379 2.579 0.00 0.00 +0.242 C BRANCH 46 47 ATOM 47 O LIG 1 -13.782 0.472 2.723 0.00 0.00 -0.466 OA BRANCH 47 48 ATOM 48 C LIG 1 -14.251 0.358 3.987 0.00 0.00 +0.445 C ATOM 49 O LIG 1 -13.593 0.209 5.004 0.00 0.00 -0.255 OA ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 53 ATOM 50 C LIG 1 3.199 0.769 2.207 0.00 0.00 +0.037 A ATOM 51 C LIG 1 2.499 0.172 3.266 0.00 0.00 +0.014 A ATOM 52 C LIG 1 1.110 0.291 3.343 0.00 0.00 +0.014 A ATOM 53 C LIG 1 0.421 1.010 2.356 0.00 0.00 +0.037 A ATOM 54 C LIG 1 1.129 1.681 1.350 0.00 0.00 +0.014 A ATOM 55 C LIG 1 2.517 1.559 1.271 0.00 0.00 +0.014 A BRANCH 50 58 ATOM 56 N LIG 1 5.090 0.305 0.768 0.00 0.00 -0.307 N ATOM 57 H LIG 1 4.378 0.198 0.059 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 4.652 0.475 2.066 0.00 0.00 +0.244 C ATOM 59 O LIG 1 5.359 0.305 3.051 0.00 0.00 -0.270 OA BRANCH 56 64 ATOM 60 C LIG 1 9.778 1.041 -0.074 0.00 0.00 +0.237 C ATOM 61 N LIG 1 8.639 0.255 -0.073 0.00 0.00 -0.287 N ATOM 62 C LIG 1 8.111 -0.592 -1.153 0.00 0.00 +0.164 C ATOM 63 C LIG 1 6.598 -0.461 -1.014 0.00 0.00 +0.055 C ATOM 64 C LIG 1 6.380 -0.304 0.492 0.00 0.00 +0.093 C ATOM 65 C LIG 1 7.602 0.518 0.927 0.00 0.00 +0.131 C ATOM 66 O LIG 1 10.056 1.741 0.910 0.00 0.00 -0.274 OA BRANCH 62 67 ATOM 67 C LIG 1 8.502 -2.085 -1.012 0.00 0.00 +0.234 C ATOM 68 N LIG 1 8.930 -2.456 0.245 0.00 0.00 -0.307 N ATOM 69 H LIG 1 9.281 -1.715 0.841 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 8.309 -2.889 -1.919 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 9.282 -3.829 0.592 0.00 0.00 +0.103 C ATOM 72 C LIG 1 10.770 -4.064 0.424 0.00 0.00 -0.024 A ATOM 73 C LIG 1 11.655 -4.030 1.523 0.00 0.00 -0.042 A ATOM 74 C LIG 1 13.026 -4.223 1.309 0.00 0.00 +0.004 A ATOM 75 C LIG 1 13.521 -4.445 0.023 0.00 0.00 +0.000 A ATOM 76 C LIG 1 12.648 -4.502 -1.057 0.00 0.00 +0.000 A ATOM 77 C LIG 1 11.159 -3.886 2.939 0.00 0.00 +0.035 C ATOM 78 C LIG 1 9.703 -3.438 3.050 0.00 0.00 +0.007 C ATOM 79 C LIG 1 11.282 -4.312 -0.858 0.00 0.00 +0.006 A ATOM 80 C LIG 1 8.827 -4.147 2.022 0.00 0.00 +0.027 C ENDBRANCH 68 71 ENDBRANCH 62 67 BRANCH 60 81 ATOM 81 C LIG 1 10.643 1.147 -1.365 0.00 0.00 +0.164 C BRANCH 81 83 ATOM 82 C LIG 1 9.476 3.113 -2.299 0.00 0.00 +0.230 C ATOM 83 N LIG 1 10.599 2.578 -1.692 0.00 0.00 -0.302 N ATOM 84 H LIG 1 11.070 3.185 -1.034 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 8.565 2.415 -2.751 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 9.430 4.661 -2.280 0.00 0.00 +0.137 C ATOM 87 C LIG 1 8.891 5.098 -0.913 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 8.511 6.569 -3.523 0.00 0.00 +0.101 C ATOM 89 N LIG 1 8.627 5.126 -3.426 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 7.712 4.670 -3.424 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 91 ATOM 91 C LIG 1 12.104 0.621 -1.210 0.00 0.00 -0.011 C ATOM 92 C LIG 1 12.066 -0.864 -0.817 0.00 0.00 +0.013 C ATOM 93 C LIG 1 12.944 1.377 -0.158 0.00 0.00 +0.013 C ATOM 94 C LIG 1 12.829 0.729 -2.572 0.00 0.00 +0.013 C ENDBRANCH 81 91 ENDBRANCH 60 81 ENDBRANCH 56 64 ENDBRANCH 50 58 ENDBRANCH 1 53 TORSDOF 23