REMARK Name = BDB013793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.882 0.006 -0.909 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.465 0.949 -1.852 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.109 1.258 -1.959 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.827 0.599 -1.151 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.407 -0.377 -0.236 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.951 -0.680 -0.122 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.246 1.033 -1.226 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.207 0.063 -1.011 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.922 -0.887 -0.813 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.510 2.208 -1.456 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.565 0.461 -0.700 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.788 0.663 0.795 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.229 0.599 0.921 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -6.849 1.393 1.851 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -6.171 1.875 2.772 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.762 -0.352 -0.051 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.622 -0.576 -1.068 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.072 -1.717 0.605 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.701 -2.613 -0.236 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.853 -2.369 -1.209 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.751 -2.006 1.754 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.927 -4.000 0.154 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.054 -4.617 -0.662 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -8.960 -5.927 -1.173 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.025 -6.461 -1.917 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.190 -5.725 -2.124 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.305 -4.447 -1.589 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.728 -6.776 -0.970 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -6.853 -6.280 0.176 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.251 -3.900 -0.858 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.607 -4.784 0.036 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.302 1.928 1.690 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -9.608 1.086 1.852 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -9.428 0.102 3.028 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -10.765 2.051 2.237 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -10.111 0.295 0.643 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -8.283 3.062 0.750 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -7.855 3.893 1.140 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -8.277 3.009 -0.625 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -8.443 1.987 -1.280 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.988 4.360 -1.321 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -6.504 4.694 -1.191 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -8.794 5.466 -0.754 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -8.685 5.513 0.255 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -10.211 5.320 -1.079 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 47 ATOM 46 N LIG 1 3.973 0.261 0.379 0.00 0.00 -0.291 N ATOM 47 C LIG 1 3.320 -0.271 -0.733 0.00 0.00 +0.247 C ATOM 48 O LIG 1 3.867 -0.977 -1.574 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 5.349 -0.188 0.654 0.00 0.00 +0.131 C BRANCH 49 52 ATOM 50 C LIG 1 8.502 -0.262 1.336 0.00 0.00 +0.237 C ATOM 51 N LIG 1 7.713 0.784 0.864 0.00 0.00 -0.291 N ATOM 52 C LIG 1 6.456 0.723 0.083 0.00 0.00 +0.098 C ATOM 53 C LIG 1 6.768 0.541 -1.408 0.00 0.00 +0.059 C ATOM 54 C LIG 1 7.896 1.462 -1.850 0.00 0.00 -0.041 A ATOM 55 C LIG 1 8.697 2.152 -0.907 0.00 0.00 -0.027 A ATOM 56 C LIG 1 9.725 2.991 -1.363 0.00 0.00 +0.005 A ATOM 57 C LIG 1 9.977 3.122 -2.729 0.00 0.00 +0.000 A ATOM 58 C LIG 1 9.203 2.422 -3.653 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.169 1.595 -3.217 0.00 0.00 +0.004 A ATOM 60 C LIG 1 8.442 2.023 0.590 0.00 0.00 +0.143 C ATOM 61 O LIG 1 9.482 -0.019 2.055 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 8.293 -1.701 0.807 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 8.232 -2.806 1.911 0.00 0.00 -0.011 C ATOM 64 C LIG 1 9.558 -2.985 2.676 0.00 0.00 +0.013 C ATOM 65 C LIG 1 7.888 -4.164 1.256 0.00 0.00 +0.013 C ATOM 66 C LIG 1 7.120 -2.481 2.927 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 9.357 -2.457 -1.341 0.00 0.00 +0.230 C ATOM 68 N LIG 1 9.429 -1.881 -0.095 0.00 0.00 -0.302 N ATOM 69 H LIG 1 10.352 -1.554 0.198 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 8.328 -2.947 -1.795 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 10.691 -2.361 -2.125 0.00 0.00 +0.137 C ATOM 72 C LIG 1 10.725 -3.405 -3.236 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 13.076 -2.028 -1.714 0.00 0.00 +0.101 C ATOM 74 N LIG 1 11.814 -2.505 -1.167 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 11.903 -3.486 -0.905 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 49 52 ENDBRANCH 46 49 BRANCH 46 76 ATOM 76 C LIG 1 3.373 1.245 1.299 0.00 0.00 +0.143 C BRANCH 76 77 ATOM 77 C LIG 1 3.578 2.714 0.959 0.00 0.00 -0.027 A ATOM 78 C LIG 1 3.386 3.711 1.954 0.00 0.00 -0.043 A ATOM 79 C LIG 1 2.993 3.321 3.361 0.00 0.00 +0.044 C ATOM 80 C LIG 1 3.610 5.074 1.637 0.00 0.00 -0.047 A ATOM 81 C LIG 1 3.471 6.172 2.657 0.00 0.00 +0.044 C ATOM 82 C LIG 1 3.950 5.434 0.326 0.00 0.00 +0.003 A ATOM 83 C LIG 1 4.088 4.467 -0.660 0.00 0.00 +0.001 A ATOM 84 C LIG 1 3.900 3.124 -0.347 0.00 0.00 +0.005 A ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 1 47 TORSDOF 19