REMARK Name = BDB015319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.411 -2.437 0.785 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.995 -3.336 0.968 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.608 -1.316 0.896 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.987 -0.154 0.787 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -8.129 0.558 -0.348 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -7.270 -0.542 -0.301 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -7.608 -1.713 -1.161 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -6.939 -2.981 -0.588 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -5.493 -2.806 -0.241 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -4.966 -1.525 -0.056 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -3.599 -1.380 0.262 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -2.784 -2.497 0.453 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -3.346 -3.773 0.322 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.688 -3.927 -0.029 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.824 -0.291 -0.205 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -9.291 0.438 -0.756 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -9.068 -2.177 -1.373 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.864 -2.176 -0.247 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -9.684 -1.389 0.363 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -9.415 -2.681 -2.442 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -11.219 -2.680 -0.298 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -11.223 -4.184 -0.116 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -11.133 -4.724 1.181 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -11.123 -6.113 1.348 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.205 -6.958 0.243 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.292 -6.425 -1.044 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.970 -3.796 2.352 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.723 -2.465 2.212 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -11.293 -5.041 -1.223 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -12.100 -2.056 0.785 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -7.678 1.944 0.207 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -7.757 3.174 -1.934 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -8.288 2.927 -0.687 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -9.307 2.984 -0.703 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -6.636 2.795 -2.257 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -8.743 3.876 -2.903 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -7.984 4.835 -3.814 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -10.965 4.897 -2.939 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -9.815 4.542 -2.118 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -9.432 5.381 -1.685 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -8.092 2.183 1.695 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -7.718 3.623 2.110 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -9.606 2.017 1.932 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.345 1.223 2.638 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 0.844 -1.571 1.177 0.00 0.00 +0.037 A ATOM 46 C LIG 1 1.632 -0.502 1.632 0.00 0.00 +0.019 A ATOM 47 C LIG 1 2.996 -0.669 1.915 0.00 0.00 -0.021 A ATOM 48 C LIG 1 3.570 -1.939 1.765 0.00 0.00 +0.006 A ATOM 49 C LIG 1 2.805 -3.003 1.288 0.00 0.00 +0.001 A ATOM 50 C LIG 1 1.456 -2.814 0.981 0.00 0.00 +0.013 A BRANCH 47 51 ATOM 51 C LIG 1 3.841 0.520 2.328 0.00 0.00 +0.195 C BRANCH 51 52 ATOM 52 O LIG 1 3.965 1.510 1.299 0.00 0.00 -0.370 OA BRANCH 52 53 ATOM 53 C LIG 1 4.500 1.042 0.059 0.00 0.00 +0.138 C ATOM 54 C LIG 1 5.927 0.482 0.150 0.00 0.00 +0.140 C ATOM 55 N LIG 1 6.598 0.987 -1.030 0.00 0.00 -0.286 N ATOM 56 C LIG 1 7.825 0.607 -1.522 0.00 0.00 +0.237 C ATOM 57 O LIG 1 8.615 1.507 -1.870 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 6.087 2.344 -1.279 0.00 0.00 +0.164 C ATOM 59 C LIG 1 4.593 2.200 -0.958 0.00 0.00 +0.065 C BRANCH 58 60 ATOM 60 C LIG 1 6.664 3.533 -0.461 0.00 0.00 +0.234 C ATOM 61 N LIG 1 7.851 3.292 0.188 0.00 0.00 -0.307 N ATOM 62 H LIG 1 8.403 2.519 -0.182 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 6.122 4.637 -0.451 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 8.612 4.353 0.826 0.00 0.00 +0.103 C ATOM 65 C LIG 1 9.471 3.774 1.940 0.00 0.00 -0.024 A ATOM 66 C LIG 1 10.834 4.088 2.066 0.00 0.00 -0.042 A ATOM 67 C LIG 1 11.586 3.515 3.104 0.00 0.00 +0.004 A ATOM 68 C LIG 1 10.983 2.670 4.037 0.00 0.00 +0.000 A ATOM 69 C LIG 1 9.622 2.395 3.943 0.00 0.00 +0.000 A ATOM 70 C LIG 1 11.532 4.962 1.056 0.00 0.00 +0.035 C ATOM 71 C LIG 1 10.568 5.904 0.348 0.00 0.00 +0.007 C ATOM 72 C LIG 1 8.873 2.938 2.904 0.00 0.00 +0.006 A ATOM 73 C LIG 1 9.410 5.111 -0.245 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 58 60 BRANCH 56 74 ATOM 74 C LIG 1 8.164 -0.872 -1.941 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 7.575 -2.192 -1.343 0.00 0.00 -0.011 C ATOM 76 C LIG 1 8.295 -3.432 -1.960 0.00 0.00 +0.013 C ATOM 77 C LIG 1 7.709 -2.317 0.187 0.00 0.00 +0.013 C ATOM 78 C LIG 1 6.094 -2.356 -1.779 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 N LIG 1 9.619 -0.923 -2.202 0.00 0.00 -0.302 N ATOM 80 H LIG 1 9.917 -0.386 -3.015 0.00 0.00 +0.150 HD ATOM 81 C LIG 1 10.582 -1.008 -1.203 0.00 0.00 +0.230 C ATOM 82 O LIG 1 10.298 -1.106 -0.014 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C LIG 1 12.039 -0.928 -1.758 0.00 0.00 +0.137 C ATOM 84 C LIG 1 12.247 -1.853 -2.960 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 85 N LIG 1 13.051 -1.150 -0.705 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 13.969 -0.890 -1.057 0.00 0.00 +0.122 HD ATOM 87 C LIG 1 13.100 -2.515 -0.197 0.00 0.00 +0.101 C ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 74 79 ENDBRANCH 56 74 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 47 51 ENDBRANCH 3 45 TORSDOF 19