REMARK Name = BDB013761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.087 0.632 -0.758 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.616 0.778 0.544 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.425 -0.031 0.991 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.036 -0.955 0.136 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.532 -1.096 -1.172 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.511 -0.289 -1.631 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 3.466 1.072 -1.169 0.00 0.00 -0.307 N ATOM 8 H LIG 1 4.053 1.791 -1.579 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.167 1.513 -1.190 0.00 0.00 +0.244 C ATOM 10 O LIG 1 1.906 2.662 -1.533 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 6.619 0.683 1.042 0.00 0.00 +0.237 C ATOM 12 N LIG 1 5.786 -0.176 0.339 0.00 0.00 -0.287 N ATOM 13 C LIG 1 4.688 -0.860 1.052 0.00 0.00 +0.164 C ATOM 14 C LIG 1 3.673 -1.206 -0.050 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.014 -0.287 -1.221 0.00 0.00 +0.093 C ATOM 16 C LIG 1 5.552 -0.220 -1.101 0.00 0.00 +0.131 C ATOM 17 O LIG 1 6.455 0.843 2.252 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 5.128 -2.181 1.728 0.00 0.00 +0.234 C ATOM 19 N LIG 1 6.403 -2.579 1.390 0.00 0.00 -0.307 N ATOM 20 H LIG 1 6.859 -1.988 0.711 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.351 -2.884 2.376 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 6.817 -3.971 1.414 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.498 -4.595 0.067 0.00 0.00 -0.024 A ATOM 24 C LIG 1 7.476 -4.705 -0.938 0.00 0.00 -0.042 A ATOM 25 C LIG 1 7.113 -5.212 -2.196 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.800 -5.606 -2.455 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.834 -5.509 -1.459 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.925 -4.373 -0.678 0.00 0.00 +0.035 C ATOM 29 C LIG 1 9.174 -3.569 0.591 0.00 0.00 +0.007 C ATOM 30 C LIG 1 5.178 -5.004 -0.208 0.00 0.00 +0.006 A ATOM 31 C LIG 1 8.312 -4.071 1.748 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 7.660 1.511 0.241 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 6.980 3.296 -1.360 0.00 0.00 +0.230 C ATOM 34 N LIG 1 6.993 2.773 -0.092 0.00 0.00 -0.302 N ATOM 35 H LIG 1 6.551 3.280 0.674 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 7.423 2.682 -2.334 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 6.330 4.692 -1.478 0.00 0.00 +0.137 C ATOM 38 C LIG 1 4.822 4.527 -1.608 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 8.183 5.931 -2.451 0.00 0.00 +0.101 C ATOM 40 N LIG 1 6.840 5.405 -2.671 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 6.878 4.719 -3.439 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 9.024 1.748 0.978 0.00 0.00 -0.011 C ATOM 43 C LIG 1 9.632 0.402 1.417 0.00 0.00 +0.013 C ATOM 44 C LIG 1 8.914 2.671 2.211 0.00 0.00 +0.013 C ATOM 45 C LIG 1 10.023 2.409 -0.003 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 -2.199 -1.810 0.588 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 -3.161 -1.128 1.467 0.00 0.00 -0.289 N ATOM 48 C LIG 1 -4.394 -0.631 1.023 0.00 0.00 +0.237 C ATOM 49 O LIG 1 -5.289 -0.337 1.829 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -4.638 -0.390 -0.496 0.00 0.00 +0.167 C ATOM 51 N LIG 1 -6.096 -0.146 -0.703 0.00 0.00 -0.284 N ATOM 52 C LIG 1 -6.938 -1.253 -0.647 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -6.460 -2.397 -0.588 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -6.511 1.257 -0.700 0.00 0.00 +0.144 C ATOM 55 C LIG 1 -5.753 2.012 -1.757 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -4.385 1.746 -1.915 0.00 0.00 -0.040 A ATOM 57 C LIG 1 -3.652 2.455 -2.873 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -4.281 3.405 -3.682 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -5.638 3.667 -3.522 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -6.375 2.980 -2.557 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -3.718 0.742 -1.015 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 -8.488 -1.069 -0.658 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 -8.999 -2.205 -1.452 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -8.601 -3.115 -1.225 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -9.914 -2.248 -2.461 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -10.224 -3.349 -2.920 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -10.504 -0.936 -3.023 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -12.004 -1.127 -3.279 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -9.864 -0.582 -4.310 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -9.927 -1.400 -4.923 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -8.460 -0.215 -4.176 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 -9.134 -1.038 0.771 0.00 0.00 -0.011 C ATOM 73 C LIG 1 -10.675 -1.030 0.652 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -8.745 0.234 1.542 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -8.731 -2.263 1.617 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 -3.004 -1.391 2.925 0.00 0.00 +0.104 C ATOM 77 C LIG 1 -3.881 -2.590 3.325 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 -3.146 -0.174 3.847 0.00 0.00 -0.024 A ATOM 79 C LIG 1 -2.997 1.135 3.353 0.00 0.00 +0.051 A ATOM 80 C LIG 1 -3.099 2.254 4.183 0.00 0.00 +0.120 A ATOM 81 C LIG 1 -3.322 2.074 5.547 0.00 0.00 +0.045 A ATOM 82 C LIG 1 -3.457 0.785 6.066 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -3.361 -0.326 5.225 0.00 0.00 +0.006 A BRANCH 80 84 ATOM 84 O LIG 1 -2.962 3.455 3.540 0.00 0.00 -0.495 OA ATOM 85 C LIG 1 -3.108 4.631 4.333 0.00 0.00 +0.277 C ENDBRANCH 80 84 ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20