REMARK Name = BDB048047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.580 -0.914 -0.505 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.534 -1.677 0.051 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 0.266 -2.600 0.374 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.522 -1.046 0.782 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.712 0.167 0.733 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 2.364 -1.984 1.674 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 1.499 -2.537 2.807 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 3.503 -1.239 2.200 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 3.717 -0.356 1.724 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 4.557 -1.861 2.828 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 4.611 -3.079 2.997 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 5.721 -0.943 3.247 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 6.646 -0.767 2.128 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 7.428 -1.403 2.090 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 6.349 -0.016 1.016 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 5.279 0.560 0.859 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 7.393 0.028 -0.042 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 6.993 0.190 -1.370 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 7.946 0.226 -2.392 0.00 0.00 +0.004 A ATOM 20 C UNK A 0 9.313 0.104 -2.101 0.00 0.00 -0.045 A ATOM 21 C UNK A 0 9.705 -0.040 -0.761 0.00 0.00 +0.004 A ATOM 22 C UNK A 0 8.755 -0.075 0.263 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 C UNK A 0 10.331 0.148 -3.228 0.00 0.00 +0.013 C ATOM 24 C UNK A 0 11.163 -1.134 -3.290 0.00 0.00 +0.012 C ATOM 25 C UNK A 0 11.236 1.377 -3.111 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 26 ATOM 26 C UNK A 1 5.243 0.349 3.933 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 6.367 1.115 4.595 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 6.973 2.191 3.934 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 8.011 2.900 4.540 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 8.452 2.538 5.812 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 7.859 1.467 6.477 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.822 0.756 5.871 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 12 26 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 33 N UNK A 1 -2.892 -0.393 0.189 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 -2.938 0.122 -0.683 0.00 0.00 +0.150 HD ATOM 35 C UNK A 1 -1.824 -1.249 0.348 0.00 0.00 +0.234 C ATOM 36 O UNK A 1 -1.844 -2.216 1.111 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C UNK A 1 -4.180 -0.692 0.808 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C UNK A 1 -5.072 -1.438 -0.206 0.00 0.00 +0.234 C ATOM 39 N UNK A 1 -6.171 -2.054 0.346 0.00 0.00 -0.299 N ATOM 40 H UNK A 1 -6.423 -1.847 1.308 0.00 0.00 +0.150 HD ATOM 41 O UNK A 1 -4.849 -1.435 -1.416 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C UNK A 1 -7.261 -2.547 -0.495 0.00 0.00 +0.207 C BRANCH 42 43 ATOM 43 C UNK A 1 -8.207 -1.391 -0.807 0.00 0.00 +0.330 C ATOM 44 O UNK A 1 -8.585 -0.578 0.032 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O UNK A 1 -8.627 -1.436 -2.100 0.00 0.00 -0.467 OA ATOM 46 C UNK A 1 -9.502 -0.365 -2.462 0.00 0.00 +0.280 C ENDBRANCH 43 45 ENDBRANCH 42 43 BRANCH 42 47 ATOM 47 C UNK A 1 -8.074 -3.616 0.245 0.00 0.00 +0.189 C BRANCH 47 48 ATOM 48 O UNK A 1 -8.403 -3.204 1.578 0.00 0.00 -0.393 OA ATOM 49 H UNK A 1 -8.933 -2.386 1.525 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 42 47 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C UNK A 1 -4.864 0.583 1.324 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C UNK A 1 -5.228 1.589 0.224 0.00 0.00 +0.004 C BRANCH 51 52 ATOM 52 C UNK A 1 -5.947 2.809 0.808 0.00 0.00 +0.015 C BRANCH 52 53 ATOM 53 C UNK A 1 -6.280 3.868 -0.254 0.00 0.00 +0.084 C BRANCH 53 54 ATOM 54 N UNK A 1 -7.175 3.341 -1.306 0.00 0.00 -0.303 NA BRANCH 54 55 ATOM 55 C UNK A 1 -6.670 3.738 -2.636 0.00 0.00 +0.081 C ATOM 56 C UNK A 1 -7.364 3.031 -3.798 0.00 0.00 +0.020 C ENDBRANCH 54 55 BRANCH 54 58 ATOM 57 C UNK A 1 -9.210 3.325 0.194 0.00 0.00 +0.020 C ATOM 58 C UNK A 1 -8.572 3.781 -1.115 0.00 0.00 +0.081 C ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 33 37 ENDBRANCH 1 35 BRANCH 1 59 ATOM 59 C UNK A 1 -0.797 -1.162 -2.005 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C UNK A 1 -1.260 -2.575 -2.425 0.00 0.00 -0.015 C ATOM 61 C UNK A 1 -1.860 -2.517 -3.835 0.00 0.00 +0.007 C ATOM 62 C UNK A 1 -0.126 -3.601 -2.411 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 26