REMARK Name = BDB054518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.230 -1.701 0.148 0.00 0.00 +0.162 C ATOM 2 N UNK A 1 1.021 -1.703 0.896 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 2.127 -1.030 0.429 0.00 0.00 +0.239 C ATOM 4 O UNK A 1 2.132 -0.484 -0.679 0.00 0.00 -0.273 OA ATOM 5 C UNK A 1 0.946 -2.568 2.062 0.00 0.00 +0.109 C ATOM 6 C UNK A 1 -0.507 -3.016 2.125 0.00 0.00 +0.021 C ATOM 7 C UNK A 1 -0.971 -2.929 0.674 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N UNK A 1 -2.139 -0.233 -0.324 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 -2.377 -0.903 -1.049 0.00 0.00 +0.150 HD ATOM 10 C UNK A 1 -1.013 -0.402 0.448 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 -0.689 0.399 1.325 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C UNK A 1 -3.015 0.932 -0.197 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C UNK A 1 -4.426 0.455 -0.608 0.00 0.00 +0.234 C ATOM 14 N UNK A 1 -5.476 1.170 -0.073 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 -5.278 2.114 0.247 0.00 0.00 +0.150 HD ATOM 16 O UNK A 1 -4.598 -0.513 -1.350 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 1 -6.852 0.924 -0.526 0.00 0.00 +0.186 C BRANCH 17 18 ATOM 18 C UNK A 1 -7.149 1.905 -1.668 0.00 0.00 +0.326 C ATOM 19 O UNK A 1 -6.657 3.025 -1.742 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O UNK A 1 -8.035 1.450 -2.583 0.00 0.00 -0.479 OA ATOM 21 H UNK A 1 -8.400 0.563 -2.386 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C UNK A 1 -7.844 1.135 0.623 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C UNK A 1 -9.211 0.577 0.306 0.00 0.00 -0.045 A ATOM 24 C UNK A 1 -9.449 -0.802 0.388 0.00 0.00 +0.004 A ATOM 25 C UNK A 1 -10.699 -1.324 0.053 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 -11.721 -0.474 -0.365 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 -11.495 0.899 -0.446 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -10.246 1.424 -0.111 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 29 C UNK A 1 -2.591 1.906 -2.534 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 -2.470 2.120 -1.022 0.00 0.00 +0.012 C ATOM 31 C UNK A 1 -3.106 3.454 -0.628 0.00 0.00 +0.009 C ENDBRANCH 12 30 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 32 ATOM 32 C UNK A 1 3.320 -0.878 1.385 0.00 0.00 +0.186 C BRANCH 32 33 ATOM 33 N UNK A 1 4.554 -0.879 0.598 0.00 0.00 -0.298 N ATOM 34 H UNK A 1 4.629 -0.149 -0.100 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 5.189 -2.073 0.322 0.00 0.00 +0.245 C ATOM 36 O UNK A 0 4.843 -3.145 0.809 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C UNK A 0 6.315 -2.013 -0.650 0.00 0.00 +0.037 A ATOM 38 C UNK A 0 7.077 -0.848 -0.825 0.00 0.00 +0.021 A ATOM 39 C UNK A 0 8.142 -0.813 -1.743 0.00 0.00 -0.017 A ATOM 40 C UNK A 0 8.425 -1.979 -2.476 0.00 0.00 +0.008 A ATOM 41 C UNK A 0 7.679 -3.146 -2.295 0.00 0.00 +0.001 A ATOM 42 C UNK A 0 6.629 -3.164 -1.379 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C UNK A 0 8.942 0.408 -1.926 0.00 0.00 -0.018 A ATOM 44 C UNK A 0 10.340 0.386 -1.780 0.00 0.00 +0.008 A ATOM 45 C UNK A 0 11.101 1.546 -1.951 0.00 0.00 +0.001 A ATOM 46 C UNK A 0 10.476 2.749 -2.272 0.00 0.00 +0.000 A ATOM 47 C UNK A 0 9.092 2.793 -2.423 0.00 0.00 +0.001 A ATOM 48 C UNK A 0 8.332 1.632 -2.251 0.00 0.00 +0.008 A ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C UNK A 1 3.125 0.451 2.126 0.00 0.00 +0.204 C BRANCH 49 50 ATOM 50 O UNK A 1 4.125 0.632 3.118 0.00 0.00 -0.284 OA BRANCH 50 51 ATOM 51 P UNK A 1 3.813 0.297 4.646 0.00 0.00 +0.472 P ATOM 52 O UNK A 1 4.970 0.294 5.583 0.00 0.00 -0.228 OA BRANCH 51 53 ATOM 53 O UNK A 1 3.121 -1.146 4.625 0.00 0.00 -0.303 OA ATOM 54 H UNK A 1 3.703 -1.765 5.114 0.00 0.00 +0.222 HD ENDBRANCH 51 53 BRANCH 51 55 ATOM 55 O UNK A 1 2.587 1.211 5.096 0.00 0.00 -0.303 OA ATOM 56 H UNK A 1 1.740 0.942 4.700 0.00 0.00 +0.222 HD ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 3 32 TORSDOF 18