REMARK Name = BDB020264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.295 -0.774 0.666 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.284 -0.798 -0.431 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.047 -0.208 -0.127 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.120 0.413 0.929 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.301 -2.092 -1.141 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -1.013 -3.243 -0.146 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -1.935 -3.179 0.998 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -3.005 -4.070 1.039 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -3.129 -4.999 0.246 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -1.977 -1.874 1.699 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -2.660 1.628 0.392 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -2.303 1.460 -0.540 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -2.620 0.590 1.303 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -2.974 0.706 2.472 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -2.973 2.980 0.786 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -6.321 3.987 -0.773 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -7.202 3.766 0.302 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -6.687 3.296 1.523 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -5.324 3.043 1.675 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -4.442 3.266 0.615 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -4.952 3.728 -0.610 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -6.025 4.698 -3.035 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -6.888 4.457 -1.930 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -8.683 4.038 0.203 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -9.045 5.260 0.921 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -8.553 6.036 0.479 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -10.038 5.439 0.789 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 1.096 -0.271 -1.183 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 2.363 0.192 -0.564 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 2.105 0.957 0.071 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 3.006 -0.870 0.231 0.00 0.00 +0.054 C ATOM 32 C LIG 1 3.711 -0.246 1.449 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.668 -1.253 2.082 0.00 0.00 +0.010 C ATOM 34 C LIG 1 5.824 -1.627 1.129 0.00 0.00 -0.015 C ATOM 35 C LIG 1 7.124 -0.889 1.498 0.00 0.00 +0.091 C ATOM 36 N LIG 1 8.154 -1.697 0.837 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 7.778 -3.099 1.058 0.00 0.00 +0.085 C ATOM 38 C LIG 1 6.271 -3.089 1.331 0.00 0.00 +0.023 C ATOM 39 C LIG 1 5.445 -1.370 -0.357 0.00 0.00 +0.010 C ATOM 40 C LIG 1 3.977 -1.691 -0.640 0.00 0.00 +0.019 C BRANCH 36 41 ATOM 41 C LIG 1 9.512 -1.413 1.320 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 C LIG 1 9.980 -0.006 1.011 0.00 0.00 -0.033 A ATOM 43 C LIG 1 10.098 0.431 -0.317 0.00 0.00 +0.005 A ATOM 44 C LIG 1 10.536 1.725 -0.602 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.866 2.595 0.436 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.758 2.172 1.760 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.316 0.879 2.048 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 48 ATOM 48 C LIG 1 0.729 0.557 -2.435 0.00 0.00 +0.031 C BRANCH 48 49 ATOM 49 C LIG 1 0.467 2.071 -2.218 0.00 0.00 -0.009 C ATOM 50 C LIG 1 1.739 2.940 -2.273 0.00 0.00 +0.003 C ATOM 51 C LIG 1 2.337 3.052 -3.677 0.00 0.00 +0.000 C ATOM 52 C LIG 1 1.303 3.525 -4.698 0.00 0.00 +0.000 C ATOM 53 C LIG 1 0.036 2.677 -4.665 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -0.546 2.598 -3.256 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 28 48 ENDBRANCH 3 28 BRANCH 8 55 ATOM 55 O LIG 1 -3.902 -3.769 2.055 0.00 0.00 -0.411 OA BRANCH 55 56 ATOM 56 C LIG 1 -5.049 -4.577 2.108 0.00 0.00 +0.141 A ATOM 57 C LIG 1 -6.290 -4.040 1.703 0.00 0.00 +0.025 A ATOM 58 C LIG 1 -7.436 -4.858 1.824 0.00 0.00 -0.014 A ATOM 59 C LIG 1 -8.687 -4.353 1.427 0.00 0.00 +0.008 A ATOM 60 C LIG 1 -8.811 -3.058 0.920 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -7.689 -2.245 0.806 0.00 0.00 +0.001 A ATOM 62 C LIG 1 -7.311 -6.157 2.352 0.00 0.00 +0.009 A ATOM 63 C LIG 1 -6.070 -6.652 2.766 0.00 0.00 +0.004 A ATOM 64 C LIG 1 -6.440 -2.731 1.193 0.00 0.00 +0.012 A ATOM 65 C LIG 1 -4.934 -5.860 2.652 0.00 0.00 +0.047 A ENDBRANCH 55 56 ENDBRANCH 8 55 TORSDOF 15