REMARK Name = BDB048079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.083 1.468 -0.953 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.185 0.959 -1.462 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 0.116 0.398 -2.307 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.255 0.733 -0.624 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.290 1.127 0.542 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 2.410 -0.058 -1.258 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 2.068 -1.542 -1.286 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 3.612 0.204 -0.479 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 3.473 0.402 0.508 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 4.873 -0.035 -0.968 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 5.079 -0.443 -2.111 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 6.019 0.323 -0.008 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 7.039 -0.714 -0.140 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 7.402 -0.873 -1.073 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 7.065 -1.776 0.736 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 6.337 -1.869 1.718 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 7.995 -2.879 0.384 0.00 0.00 +0.040 A ATOM 18 C UNK A 0 9.344 -2.672 0.037 0.00 0.00 -0.038 A ATOM 19 C UNK A 0 9.990 -1.316 0.043 0.00 0.00 +0.044 C ATOM 20 C UNK A 0 10.119 -3.787 -0.328 0.00 0.00 +0.004 A ATOM 21 C UNK A 0 9.577 -5.074 -0.305 0.00 0.00 +0.000 A ATOM 22 C UNK A 0 8.256 -5.271 0.083 0.00 0.00 +0.001 A ATOM 23 C UNK A 0 7.464 -4.177 0.425 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C UNK A 1 6.546 1.713 -0.399 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C UNK A 1 7.691 2.201 0.460 0.00 0.00 -0.045 A ATOM 26 C UNK A 1 7.513 2.427 1.832 0.00 0.00 +0.004 A ATOM 27 C UNK A 1 8.575 2.872 2.620 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 9.823 3.101 2.045 0.00 0.00 +0.000 A ATOM 29 C UNK A 1 10.011 2.888 0.681 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 8.950 2.443 -0.108 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 31 N UNK A 1 -3.211 0.404 -0.330 0.00 0.00 -0.302 N ATOM 32 H UNK A 1 -3.024 0.808 0.580 0.00 0.00 +0.150 HD ATOM 33 C UNK A 1 -2.123 0.350 -1.180 0.00 0.00 +0.234 C ATOM 34 O UNK A 1 -2.009 -0.463 -2.095 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C UNK A 1 -4.276 -0.599 -0.363 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C UNK A 1 -3.764 -1.949 0.212 0.00 0.00 +0.234 C ATOM 37 N UNK A 1 -4.672 -2.985 0.162 0.00 0.00 -0.299 N ATOM 38 H UNK A 1 -5.638 -2.701 0.041 0.00 0.00 +0.150 HD ATOM 39 O UNK A 1 -2.658 -2.063 0.741 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C UNK A 1 -4.524 -4.253 0.904 0.00 0.00 +0.207 C BRANCH 40 41 ATOM 41 C UNK A 1 -5.001 -4.074 2.348 0.00 0.00 +0.330 C ATOM 42 O UNK A 1 -5.403 -3.013 2.817 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O UNK A 1 -5.018 -5.268 3.003 0.00 0.00 -0.467 OA ATOM 44 C UNK A 1 -5.451 -5.182 4.361 0.00 0.00 +0.280 C ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C UNK A 1 -3.157 -4.946 0.815 0.00 0.00 +0.189 C BRANCH 45 46 ATOM 46 O UNK A 1 -2.160 -4.381 1.661 0.00 0.00 -0.393 OA ATOM 47 H UNK A 1 -2.061 -3.442 1.385 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C UNK A 1 -4.977 -0.726 -1.729 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C UNK A 1 -5.463 0.598 -2.339 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C UNK A 1 -6.357 1.458 -1.434 0.00 0.00 +0.015 C BRANCH 50 51 ATOM 51 C UNK A 1 -7.639 0.739 -0.985 0.00 0.00 +0.084 C BRANCH 51 52 ATOM 52 N UNK A 1 -8.549 1.515 -0.130 0.00 0.00 -0.303 NA BRANCH 52 53 ATOM 53 C UNK A 1 -7.909 1.931 1.129 0.00 0.00 +0.081 C ATOM 54 C UNK A 1 -8.898 2.374 2.198 0.00 0.00 +0.020 C ENDBRANCH 52 53 BRANCH 52 56 ATOM 55 C UNK A 1 -10.703 2.560 -0.688 0.00 0.00 +0.020 C ATOM 56 C UNK A 1 -9.190 2.624 -0.852 0.00 0.00 +0.081 C ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 31 35 ENDBRANCH 1 33 BRANCH 1 57 ATOM 57 C UNK A 1 -1.550 2.726 -1.704 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 C UNK A 1 -0.829 4.051 -1.383 0.00 0.00 -0.015 C ATOM 59 C UNK A 1 0.624 4.083 -1.853 0.00 0.00 +0.007 C ATOM 60 C UNK A 1 -0.924 4.429 0.095 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 25