REMARK Name = BDB044670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.203 -2.036 2.414 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -0.021 -1.643 1.081 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.048 -0.819 0.726 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.949 -0.371 1.699 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.753 -0.741 3.037 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.687 -1.572 3.390 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.086 0.497 1.268 0.00 0.00 +0.244 C ATOM 8 N LIG 1 4.184 0.548 2.108 0.00 0.00 -0.307 N ATOM 9 H LIG 1 4.263 -0.143 2.842 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.044 1.091 0.197 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 5.369 1.307 1.736 0.00 0.00 +0.093 C ATOM 12 C LIG 1 6.212 0.643 0.652 0.00 0.00 +0.131 C ATOM 13 N LIG 1 7.565 1.172 0.810 0.00 0.00 -0.287 N ATOM 14 C LIG 1 7.955 2.145 -0.116 0.00 0.00 +0.237 C ATOM 15 O LIG 1 7.159 2.961 -0.582 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 7.737 1.555 2.222 0.00 0.00 +0.164 C ATOM 17 C LIG 1 6.361 1.415 2.894 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 8.751 0.658 2.956 0.00 0.00 +0.234 C ATOM 19 N LIG 1 9.114 -0.471 2.261 0.00 0.00 -0.307 N ATOM 20 H LIG 1 8.909 -0.499 1.269 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.109 0.898 4.106 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 9.995 -1.494 2.804 0.00 0.00 +0.103 C ATOM 23 C LIG 1 9.781 -2.817 2.079 0.00 0.00 -0.024 A ATOM 24 C LIG 1 10.864 -3.655 1.759 0.00 0.00 -0.042 A ATOM 25 C LIG 1 10.630 -4.869 1.096 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.339 -5.264 0.764 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.261 -4.461 1.119 0.00 0.00 +0.000 A ATOM 28 C LIG 1 12.290 -3.261 2.059 0.00 0.00 +0.035 C ATOM 29 C LIG 1 12.402 -2.151 3.099 0.00 0.00 +0.007 C ATOM 30 C LIG 1 8.476 -3.257 1.785 0.00 0.00 +0.006 A ATOM 31 C LIG 1 11.457 -1.010 2.752 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 9.412 2.025 -0.640 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 10.406 3.155 -0.221 0.00 0.00 -0.011 C ATOM 34 C LIG 1 9.792 4.561 -0.325 0.00 0.00 +0.013 C ATOM 35 C LIG 1 10.893 2.933 1.224 0.00 0.00 +0.013 C ATOM 36 C LIG 1 11.666 3.119 -1.114 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 9.218 1.991 -2.098 0.00 0.00 -0.302 N ATOM 38 H LIG 1 8.553 2.664 -2.474 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 9.623 0.932 -2.877 0.00 0.00 +0.230 C ATOM 40 O LIG 1 10.293 0.007 -2.422 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 9.226 1.050 -4.374 0.00 0.00 +0.137 C ATOM 42 C LIG 1 7.709 1.120 -4.566 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 9.883 -0.017 -5.171 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 10.829 -0.117 -4.792 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.237 -1.320 -5.085 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 -1.349 -2.945 2.792 0.00 0.00 +0.040 C BRANCH 46 47 ATOM 47 C LIG 1 -2.473 -2.235 3.556 0.00 0.00 +0.040 C BRANCH 47 55 ATOM 48 C LIG 1 -8.100 -0.698 -0.978 0.00 0.00 +0.237 C ATOM 49 N LIG 1 -6.845 -0.226 -0.568 0.00 0.00 -0.284 N ATOM 50 C LIG 1 -6.799 1.139 -0.004 0.00 0.00 +0.167 C ATOM 51 C LIG 1 -5.360 1.599 0.270 0.00 0.00 +0.067 C ATOM 52 C LIG 1 -4.632 0.622 1.144 0.00 0.00 -0.040 A ATOM 53 C LIG 1 -4.919 -0.743 1.021 0.00 0.00 -0.027 A ATOM 54 C LIG 1 -4.212 -1.667 1.810 0.00 0.00 +0.009 A ATOM 55 C LIG 1 -3.232 -1.235 2.717 0.00 0.00 -0.047 A ATOM 56 C LIG 1 -2.949 0.133 2.812 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -3.637 1.055 2.025 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -5.950 -1.233 0.031 0.00 0.00 +0.144 C ATOM 59 O LIG 1 -9.146 -0.092 -0.727 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 -7.386 2.185 -0.989 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -8.672 2.570 -0.666 0.00 0.00 -0.307 N ATOM 62 H LIG 1 -9.223 1.817 -0.253 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -6.791 2.590 -1.984 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -9.419 3.511 -1.484 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -10.886 3.435 -1.095 0.00 0.00 -0.024 A ATOM 66 C LIG 1 -11.472 4.384 -0.236 0.00 0.00 -0.042 A ATOM 67 C LIG 1 -12.820 4.240 0.130 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -13.573 3.159 -0.329 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -12.994 2.210 -1.161 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -10.709 5.584 0.274 0.00 0.00 +0.035 C ATOM 71 C LIG 1 -9.199 5.495 0.056 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -11.658 2.349 -1.539 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -8.878 4.944 -1.332 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 -8.124 -1.986 -1.849 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 -7.894 -1.690 -3.366 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -8.875 -0.642 -3.923 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -8.081 -2.995 -4.168 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -6.456 -1.202 -3.621 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C LIG 1 -9.590 -3.481 -0.527 0.00 0.00 +0.230 C ATOM 80 N LIG 1 -9.428 -2.620 -1.597 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -10.220 -2.039 -1.833 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 -8.629 -3.884 0.132 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 -11.041 -3.987 -0.278 0.00 0.00 +0.137 C ATOM 84 C LIG 1 -12.125 -2.937 -0.507 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 -11.151 -3.655 2.168 0.00 0.00 +0.101 C ATOM 86 N LIG 1 -11.138 -4.612 1.065 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -10.302 -5.189 1.175 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 48 74 ENDBRANCH 47 55 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19