REMARK Name = BDB045334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.598 -0.028 0.652 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.585 0.880 1.091 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.610 -0.711 0.550 0.00 0.00 +0.232 C ATOM 4 O LIG 1 0.721 -1.853 0.090 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -7.877 1.263 0.096 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.736 0.491 -0.067 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.945 -0.877 -0.571 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.771 -1.423 -1.381 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.430 -1.116 -0.779 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -4.275 -0.026 0.088 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -2.982 0.298 0.550 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.857 -0.452 0.167 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -2.037 -1.555 -0.667 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.311 -1.879 -1.143 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.452 0.800 0.557 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -8.935 0.944 -0.466 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -7.317 -1.853 0.569 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.232 -2.815 0.195 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -8.694 -2.737 -0.701 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -6.836 -1.791 1.696 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.711 -3.850 1.096 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.136 -4.197 0.725 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.444 -5.359 -0.011 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -11.777 -5.617 -0.364 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -12.788 -4.718 -0.023 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -12.486 -3.561 0.687 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.393 -6.379 -0.368 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -7.967 -5.857 -0.248 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -11.167 -3.300 1.060 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -7.789 -5.076 1.053 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -7.844 2.563 0.944 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -8.656 2.458 2.272 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -10.116 2.017 2.076 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -7.964 1.458 3.220 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.665 3.839 2.967 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 -7.547 4.376 -0.707 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -8.393 3.578 0.043 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -9.278 3.323 -0.382 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -6.343 4.481 -0.473 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -8.247 5.128 -1.855 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -7.995 4.360 -3.150 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -8.183 7.378 -0.945 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -7.702 6.490 -1.995 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -6.681 6.423 -1.925 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 1.864 0.071 1.078 0.00 0.00 +0.123 C ATOM 46 C LIG 1 1.755 0.890 2.406 0.00 0.00 +0.025 C ATOM 47 C LIG 1 2.255 -0.346 3.164 0.00 0.00 +0.003 C ATOM 48 C LIG 1 2.911 -0.803 1.856 0.00 0.00 +0.025 C BRANCH 45 49 ATOM 49 C LIG 1 2.372 0.869 -0.166 0.00 0.00 +0.228 C ATOM 50 N LIG 1 3.304 0.219 -0.950 0.00 0.00 -0.310 N ATOM 51 H LIG 1 3.751 -0.627 -0.596 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 1.968 1.997 -0.470 0.00 0.00 -0.275 OA BRANCH 50 53 ATOM 53 C LIG 1 3.767 0.771 -2.217 0.00 0.00 +0.092 C ATOM 54 C LIG 1 4.420 -0.306 -3.091 0.00 0.00 +0.131 C ATOM 55 N LIG 1 5.834 -0.271 -2.747 0.00 0.00 -0.287 N ATOM 56 C LIG 1 6.690 -1.255 -3.200 0.00 0.00 +0.237 C ATOM 57 O LIG 1 6.259 -2.245 -3.797 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 6.154 0.910 -1.932 0.00 0.00 +0.164 C ATOM 59 C LIG 1 4.902 1.782 -2.026 0.00 0.00 +0.055 C BRANCH 58 60 ATOM 60 C LIG 1 6.452 0.540 -0.463 0.00 0.00 +0.234 C ATOM 61 N LIG 1 7.075 1.535 0.257 0.00 0.00 -0.307 N ATOM 62 H LIG 1 7.424 2.355 -0.213 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 6.164 -0.554 0.020 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 7.643 1.255 1.577 0.00 0.00 +0.103 C ATOM 65 C LIG 1 8.802 2.200 1.835 0.00 0.00 -0.024 A ATOM 66 C LIG 1 8.748 3.188 2.832 0.00 0.00 -0.042 A ATOM 67 C LIG 1 9.855 4.024 3.042 0.00 0.00 +0.004 A ATOM 68 C LIG 1 10.996 3.908 2.252 0.00 0.00 +0.000 A ATOM 69 C LIG 1 11.046 2.952 1.247 0.00 0.00 +0.000 A ATOM 70 C LIG 1 7.548 3.339 3.737 0.00 0.00 +0.035 C ATOM 71 C LIG 1 6.283 2.750 3.124 0.00 0.00 +0.007 C ATOM 72 C LIG 1 9.964 2.098 1.046 0.00 0.00 +0.006 A ATOM 73 C LIG 1 6.549 1.320 2.657 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 58 60 BRANCH 56 74 ATOM 74 C LIG 1 8.198 -1.139 -2.857 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 N LIG 1 8.475 -2.244 -1.938 0.00 0.00 -0.302 N ATOM 76 H LIG 1 7.973 -3.109 -2.115 0.00 0.00 +0.150 HD ATOM 77 C LIG 1 9.154 -2.078 -0.754 0.00 0.00 +0.230 C ATOM 78 O LIG 1 9.667 -1.010 -0.425 0.00 0.00 -0.274 OA BRANCH 77 79 ATOM 79 C LIG 1 9.217 -3.339 0.138 0.00 0.00 +0.137 C ATOM 80 C LIG 1 7.908 -3.455 0.918 0.00 0.00 +0.034 C BRANCH 79 81 ATOM 81 N LIG 1 10.337 -3.237 1.101 0.00 0.00 -0.309 NA ATOM 82 H LIG 1 10.349 -2.271 1.441 0.00 0.00 +0.122 HD ATOM 83 C LIG 1 11.618 -3.502 0.463 0.00 0.00 +0.101 C ENDBRANCH 79 81 ENDBRANCH 77 79 ENDBRANCH 74 75 BRANCH 74 84 ATOM 84 C LIG 1 9.140 -1.148 -4.109 0.00 0.00 -0.011 C ATOM 85 C LIG 1 9.240 -2.526 -4.786 0.00 0.00 +0.013 C ATOM 86 C LIG 1 10.568 -0.726 -3.685 0.00 0.00 +0.013 C ATOM 87 C LIG 1 8.637 -0.122 -5.150 0.00 0.00 +0.013 C ENDBRANCH 74 84 ENDBRANCH 56 74 ENDBRANCH 50 53 ENDBRANCH 45 49 ENDBRANCH 3 45 TORSDOF 18