REMARK Name = BDB015277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.328 2.642 -0.576 0.00 0.00 -0.266 N ATOM 2 C LIG 1 0.902 3.873 -1.106 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.687 4.654 -1.646 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 11 ATOM 4 C LIG 1 -4.289 -2.115 -0.592 0.00 0.00 +0.237 C ATOM 5 N LIG 1 -3.460 -1.263 0.122 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -3.625 -0.864 1.542 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -2.251 -0.854 2.233 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -1.278 0.026 1.489 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.437 0.231 0.110 0.00 0.00 -0.025 A ATOM 10 C LIG 1 -0.561 1.101 -0.564 0.00 0.00 +0.029 A ATOM 11 C LIG 1 0.460 1.763 0.123 0.00 0.00 +0.037 A ATOM 12 C LIG 1 0.635 1.513 1.488 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -0.227 0.650 2.166 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -2.546 -0.436 -0.668 0.00 0.00 +0.144 C ATOM 15 O LIG 1 -4.207 -2.194 -1.826 0.00 0.00 -0.274 OA BRANCH 6 16 ATOM 16 C LIG 1 -4.341 0.497 1.769 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -5.245 0.858 0.796 0.00 0.00 -0.307 N ATOM 18 H LIG 1 -5.732 0.108 0.312 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -4.187 1.148 2.801 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -5.977 2.114 0.870 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -6.440 2.598 -0.497 0.00 0.00 -0.024 A ATOM 22 C LIG 1 -7.379 3.648 -0.534 0.00 0.00 -0.042 A ATOM 23 C LIG 1 -7.786 4.187 -1.761 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.271 3.682 -2.953 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.339 2.647 -2.926 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.898 4.194 0.772 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -8.254 3.049 1.717 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -5.920 2.113 -1.706 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.151 1.995 1.865 0.00 0.00 +0.027 C ENDBRANCH 17 20 ENDBRANCH 6 16 BRANCH 4 30 ATOM 30 C LIG 1 -5.315 -3.018 0.149 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -4.782 -4.454 0.466 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -5.893 -5.267 1.166 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.581 -4.398 1.431 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -4.351 -5.222 -0.800 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 36 ATOM 35 C LIG 1 -7.351 -1.950 -0.727 0.00 0.00 +0.230 C ATOM 36 N LIG 1 -6.509 -3.053 -0.711 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -6.395 -3.508 -1.609 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -7.146 -0.983 0.005 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -8.525 -2.054 -1.727 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -8.867 -0.662 -2.257 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 -9.580 -4.014 -0.702 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -9.727 -2.613 -1.073 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -10.522 -2.518 -1.702 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 30 36 ENDBRANCH 4 30 ENDBRANCH 1 11 BRANCH 1 44 ATOM 44 C LIG 1 2.773 2.372 -0.596 0.00 0.00 +0.101 C ATOM 45 C LIG 1 3.223 0.913 -0.496 0.00 0.00 +0.131 C ATOM 46 N LIG 1 4.604 1.005 -0.052 0.00 0.00 -0.287 N ATOM 47 C LIG 1 5.672 0.237 -0.453 0.00 0.00 +0.237 C ATOM 48 O LIG 1 6.802 0.460 0.004 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 4.793 2.212 0.768 0.00 0.00 +0.164 C ATOM 50 C LIG 1 3.579 3.110 0.478 0.00 0.00 +0.056 C BRANCH 49 51 ATOM 51 C LIG 1 4.915 1.897 2.281 0.00 0.00 +0.234 C ATOM 52 N LIG 1 5.741 0.841 2.585 0.00 0.00 -0.307 N ATOM 53 H LIG 1 6.344 0.492 1.841 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.402 2.598 3.154 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 6.099 0.492 3.949 0.00 0.00 +0.103 C ATOM 56 C LIG 1 6.403 -0.992 4.003 0.00 0.00 -0.024 A ATOM 57 C LIG 1 7.723 -1.474 4.070 0.00 0.00 -0.042 A ATOM 58 C LIG 1 7.951 -2.858 4.090 0.00 0.00 +0.004 A ATOM 59 C LIG 1 6.885 -3.755 4.024 0.00 0.00 +0.000 A ATOM 60 C LIG 1 5.579 -3.280 3.942 0.00 0.00 +0.000 A ATOM 61 C LIG 1 8.903 -0.539 4.199 0.00 0.00 +0.035 C ATOM 62 C LIG 1 8.586 0.902 3.807 0.00 0.00 +0.007 C ATOM 63 C LIG 1 5.339 -1.907 3.937 0.00 0.00 +0.006 A ATOM 64 C LIG 1 7.273 1.351 4.448 0.00 0.00 +0.027 C ENDBRANCH 52 55 ENDBRANCH 49 51 BRANCH 47 65 ATOM 65 C LIG 1 5.455 -0.924 -1.461 0.00 0.00 +0.164 C BRANCH 65 66 ATOM 66 C LIG 1 5.348 -2.328 -0.789 0.00 0.00 -0.011 C ATOM 67 C LIG 1 5.165 -3.409 -1.880 0.00 0.00 +0.013 C ATOM 68 C LIG 1 6.590 -2.691 0.046 0.00 0.00 +0.013 C ATOM 69 C LIG 1 4.114 -2.384 0.134 0.00 0.00 +0.013 C ENDBRANCH 65 66 BRANCH 65 70 ATOM 70 N LIG 1 6.572 -0.833 -2.405 0.00 0.00 -0.302 N ATOM 71 H LIG 1 7.488 -1.072 -2.045 0.00 0.00 +0.150 HD ATOM 72 C LIG 1 6.557 0.176 -3.357 0.00 0.00 +0.230 C ATOM 73 O LIG 1 5.559 0.868 -3.564 0.00 0.00 -0.274 OA BRANCH 72 74 ATOM 74 C LIG 1 7.877 0.333 -4.142 0.00 0.00 +0.137 C ATOM 75 C LIG 1 8.125 1.797 -4.519 0.00 0.00 +0.034 C BRANCH 74 76 ATOM 76 N LIG 1 7.915 -0.596 -5.301 0.00 0.00 -0.309 NA ATOM 77 H LIG 1 8.814 -0.482 -5.767 0.00 0.00 +0.122 HD ATOM 78 C LIG 1 6.859 -0.351 -6.283 0.00 0.00 +0.101 C ENDBRANCH 74 76 ENDBRANCH 72 74 ENDBRANCH 65 70 ENDBRANCH 47 65 ENDBRANCH 1 44 BRANCH 2 79 ATOM 79 C LIG 1 -0.540 4.302 -0.981 0.00 0.00 +0.123 C ATOM 80 C LIG 1 -1.064 5.275 -2.058 0.00 0.00 +0.027 C ATOM 81 C LIG 1 -1.526 3.856 -2.067 0.00 0.00 +0.027 C BRANCH 79 82 ATOM 82 C LIG 1 -1.052 4.580 0.400 0.00 0.00 +0.226 C ATOM 83 O LIG 1 -1.986 3.959 0.885 0.00 0.00 -0.275 OA ATOM 84 N LIG 1 -0.438 5.605 1.059 0.00 0.00 -0.328 N ATOM 85 H LIG 1 0.252 6.198 0.618 0.00 0.00 +0.145 HD ATOM 86 H LIG 1 -0.800 5.862 1.968 0.00 0.00 +0.145 HD ENDBRANCH 79 82 ENDBRANCH 2 79 TORSDOF 18