REMARK Name = BDB015305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.113 -1.161 2.314 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.914 -0.753 1.409 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.054 -1.755 2.970 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.073 -2.446 3.976 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 8.103 -0.233 0.340 0.00 0.00 +0.237 C ATOM 6 N LIG 1 7.111 -0.520 1.270 0.00 0.00 -0.284 N ATOM 7 C LIG 1 7.508 -1.205 2.532 0.00 0.00 +0.167 C ATOM 8 C LIG 1 6.639 -0.818 3.738 0.00 0.00 +0.067 C ATOM 9 C LIG 1 5.180 -0.960 3.403 0.00 0.00 -0.040 A ATOM 10 C LIG 1 4.757 -0.551 2.135 0.00 0.00 -0.025 A ATOM 11 C LIG 1 3.394 -0.619 1.811 0.00 0.00 +0.028 A ATOM 12 C LIG 1 2.461 -1.133 2.720 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.902 -1.563 3.971 0.00 0.00 +0.023 A ATOM 14 C LIG 1 4.254 -1.467 4.317 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.753 0.023 1.165 0.00 0.00 +0.144 C ATOM 16 O LIG 1 9.266 -0.620 0.523 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 7.575 -2.751 2.380 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.245 -3.189 1.256 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.813 -2.502 0.767 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.188 -3.531 3.248 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.597 -4.587 1.063 0.00 0.00 +0.103 C ATOM 22 C LIG 1 8.814 -4.840 -0.416 0.00 0.00 -0.024 A ATOM 23 C LIG 1 10.105 -4.959 -0.965 0.00 0.00 -0.042 A ATOM 24 C LIG 1 10.250 -5.156 -2.346 0.00 0.00 +0.004 A ATOM 25 C LIG 1 9.133 -5.217 -3.178 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.855 -5.096 -2.639 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.341 -4.948 -0.098 0.00 0.00 +0.035 C ATOM 28 C LIG 1 11.104 -4.380 1.300 0.00 0.00 +0.007 C ATOM 29 C LIG 1 7.697 -4.908 -1.268 0.00 0.00 +0.006 A ATOM 30 C LIG 1 9.829 -4.964 1.902 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 7.756 0.565 -0.950 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 7.705 -0.320 -2.239 0.00 0.00 -0.011 C ATOM 33 C LIG 1 7.412 0.581 -3.458 0.00 0.00 +0.013 C ATOM 34 C LIG 1 6.566 -1.352 -2.135 0.00 0.00 +0.013 C ATOM 35 C LIG 1 9.019 -1.077 -2.510 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 8.598 2.828 -0.420 0.00 0.00 +0.231 C ATOM 37 N LIG 1 8.787 1.606 -1.038 0.00 0.00 -0.302 N ATOM 38 H LIG 1 9.740 1.277 -1.127 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 7.508 3.156 0.046 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 9.860 3.736 -0.387 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 C LIG 1 10.810 3.440 0.809 0.00 0.00 +0.009 C ATOM 42 C LIG 1 11.778 2.292 0.493 0.00 0.00 +0.009 C ATOM 43 C LIG 1 10.097 3.131 2.130 0.00 0.00 +0.009 C ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 N LIG 1 9.480 5.160 -0.577 0.00 0.00 -0.306 NA ATOM 45 H LIG 1 8.765 5.201 -1.306 0.00 0.00 +0.123 HD BRANCH 44 47 ATOM 46 C LIG 1 8.566 7.274 0.210 0.00 0.00 +0.020 C ATOM 47 C LIG 1 8.982 5.862 0.601 0.00 0.00 +0.078 C ENDBRANCH 44 47 ENDBRANCH 40 44 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 48 ATOM 48 C LIG 1 -1.247 -1.514 2.307 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -1.728 -0.205 2.175 0.00 0.00 +0.014 A ATOM 50 C LIG 1 -2.950 0.015 1.538 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -3.672 -1.074 1.031 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -3.187 -2.380 1.161 0.00 0.00 +0.014 A ATOM 53 C LIG 1 -1.976 -2.603 1.819 0.00 0.00 +0.014 A BRANCH 51 54 ATOM 54 C LIG 1 -4.947 -0.845 0.320 0.00 0.00 +0.244 C ATOM 55 N LIG 1 -5.895 -0.170 1.047 0.00 0.00 -0.307 N ATOM 56 H LIG 1 -5.673 0.081 2.004 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -5.085 -1.255 -0.823 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 -7.156 0.310 0.516 0.00 0.00 +0.093 C ATOM 59 C LIG 1 -8.045 -0.687 -0.244 0.00 0.00 +0.131 C ATOM 60 N LIG 1 -8.907 0.149 -1.068 0.00 0.00 -0.287 N ATOM 61 C LIG 1 -9.955 -0.207 -1.887 0.00 0.00 +0.237 C ATOM 62 O LIG 1 -10.501 0.668 -2.573 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -8.418 1.526 -1.095 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -7.012 1.452 -0.494 0.00 0.00 +0.055 C BRANCH 63 65 ATOM 65 C LIG 1 -9.295 2.439 -0.211 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -9.209 3.779 -0.533 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -8.573 4.074 -1.261 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -9.925 2.027 0.762 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -9.780 4.805 0.325 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -10.151 6.068 -0.432 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -10.374 7.240 0.320 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -10.743 8.429 -0.319 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -10.901 8.458 -1.703 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -10.714 7.297 -2.450 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -10.307 7.162 1.821 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -9.116 6.343 2.307 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -10.354 6.104 -1.819 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -8.758 5.138 1.429 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 61 79 ATOM 79 C LIG 1 -10.585 -1.635 -1.833 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 N LIG 1 -9.637 -2.731 -1.607 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -9.700 -3.257 -0.745 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 -8.888 -3.252 -2.643 0.00 0.00 +0.230 C ATOM 83 O LIG 1 -8.815 -2.717 -3.749 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 -8.131 -4.559 -2.297 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -6.698 -4.204 -1.907 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 -8.253 -5.469 -3.454 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -7.935 -4.963 -4.287 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 -7.514 -6.709 -3.311 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 89 ATOM 89 C LIG 1 -11.823 -1.722 -0.868 0.00 0.00 -0.011 C ATOM 90 C LIG 1 -12.516 -3.094 -1.043 0.00 0.00 +0.013 C ATOM 91 C LIG 1 -11.441 -1.556 0.612 0.00 0.00 +0.013 C ATOM 92 C LIG 1 -12.868 -0.641 -1.220 0.00 0.00 +0.013 C ENDBRANCH 79 89 ENDBRANCH 61 79 ENDBRANCH 55 58 ENDBRANCH 51 54 ENDBRANCH 3 48 TORSDOF 20