REMARK Name = BDB020253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 0.722 0.592 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -2.921 0.909 0.267 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.892 0.772 1.386 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -4.133 -0.711 1.708 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -4.487 -1.479 0.493 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -5.175 -2.678 0.666 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -5.671 -3.021 1.732 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -3.718 -1.207 -0.732 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -3.459 0.298 -0.954 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.200 0.649 1.768 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -3.666 1.634 2.642 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -3.244 2.923 2.371 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -2.740 3.060 1.505 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.990 1.270 3.772 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.968 3.820 3.466 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -2.718 5.195 2.938 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -3.984 6.090 2.199 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.970 7.443 1.948 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -1.695 7.228 2.420 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.548 5.929 2.988 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -0.525 0.619 -0.560 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 0.784 0.235 0.016 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 0.661 0.190 1.039 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 1.292 -1.059 -0.461 0.00 0.00 +0.054 C ATOM 25 C LIG 1 1.863 -0.945 -1.883 0.00 0.00 +0.019 C ATOM 26 C LIG 1 3.096 -0.038 -1.945 0.00 0.00 +0.010 C ATOM 27 C LIG 1 4.217 -0.487 -0.990 0.00 0.00 -0.015 C ATOM 28 C LIG 1 5.366 0.536 -0.972 0.00 0.00 +0.091 C ATOM 29 N LIG 1 6.489 -0.271 -0.493 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 6.430 -1.511 -1.266 0.00 0.00 +0.085 C ATOM 31 C LIG 1 4.936 -1.762 -1.487 0.00 0.00 +0.023 C ATOM 32 C LIG 1 3.657 -0.690 0.444 0.00 0.00 +0.010 C ATOM 33 C LIG 1 2.395 -1.559 0.486 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 7.770 0.431 -0.600 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 8.917 -0.322 0.043 0.00 0.00 -0.033 A ATOM 36 C LIG 1 8.822 -0.774 1.370 0.00 0.00 +0.005 A ATOM 37 C LIG 1 9.887 -1.448 1.970 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.063 -1.668 1.255 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.174 -1.218 -0.060 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.108 -0.547 -0.664 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 -0.403 1.935 -1.349 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 0.313 3.074 -0.611 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 0.407 4.320 -1.500 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 1.329 5.404 -0.938 0.00 0.00 +0.077 C BRANCH 44 45 ATOM 45 N LIG 1 0.859 5.954 0.326 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 -0.109 6.258 0.230 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 0.854 5.223 1.036 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 48 ATOM 48 O LIG 1 -5.230 -3.423 -0.508 0.00 0.00 -0.411 OA BRANCH 48 49 ATOM 49 C LIG 1 -5.967 -4.620 -0.442 0.00 0.00 +0.141 A ATOM 50 C LIG 1 -7.149 -4.733 -1.205 0.00 0.00 +0.025 A ATOM 51 C LIG 1 -7.845 -5.963 -1.174 0.00 0.00 -0.014 A ATOM 52 C LIG 1 -9.028 -6.107 -1.917 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -9.524 -5.054 -2.689 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -8.844 -3.842 -2.726 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -7.341 -7.025 -0.402 0.00 0.00 +0.009 A ATOM 56 C LIG 1 -6.159 -6.889 0.330 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -7.669 -3.680 -1.990 0.00 0.00 +0.012 A ATOM 58 C LIG 1 -5.461 -5.687 0.305 0.00 0.00 +0.047 A ENDBRANCH 48 49 ENDBRANCH 6 48 TORSDOF 15