REMARK Name = BDB052688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 -1.011 -1.276 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.687 -1.953 -0.824 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.456 -2.386 0.061 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.120 -0.112 -2.055 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.677 -1.186 -0.808 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C LIG 1 3.704 0.207 -1.157 0.00 0.00 +0.234 C ATOM 7 N LIG 1 2.337 0.092 -1.068 0.00 0.00 -0.302 N ATOM 8 H LIG 1 1.744 0.828 -1.440 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 4.467 -0.735 -0.937 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.208 1.618 -1.508 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 N LIG 1 5.647 1.667 -1.341 0.00 0.00 -0.270 N ATOM 12 H LIG 1 6.175 0.805 -1.421 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 6.299 2.744 -0.831 0.00 0.00 +0.401 C ATOM 14 O LIG 1 5.764 3.796 -0.517 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 7.614 2.451 -0.723 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 8.542 3.417 -0.165 0.00 0.00 +0.107 C ATOM 17 C LIG 1 8.545 4.733 -0.953 0.00 0.00 +0.055 C ATOM 18 C LIG 1 8.256 3.643 1.323 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.925 2.762 -0.309 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 3.747 2.159 -2.875 0.00 0.00 +0.035 C BRANCH 20 22 ATOM 21 C LIG 1 3.502 0.042 -4.319 0.00 0.00 +0.007 C ATOM 22 C LIG 1 4.147 1.419 -4.173 0.00 0.00 -0.015 C ATOM 23 C LIG 1 5.655 1.328 -4.395 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 10 20 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 24 ATOM 24 C LIG 1 1.826 -1.584 0.672 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 2.002 -3.100 0.828 0.00 0.00 +0.026 C BRANCH 25 26 ATOM 26 C LIG 1 1.924 -3.539 2.289 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 1.917 -5.003 2.360 0.00 0.00 -0.253 NA ATOM 28 C LIG 1 3.035 -5.621 2.431 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 N LIG 1 4.301 -5.151 2.425 0.00 0.00 -0.370 N ATOM 30 H LIG 1 4.397 -4.193 2.107 0.00 0.00 +0.159 HD ATOM 31 H LIG 1 4.939 -5.759 1.923 0.00 0.00 +0.159 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 N LIG 1 3.056 -6.968 2.535 0.00 0.00 -0.370 N ATOM 33 H LIG 1 2.121 -7.322 2.707 0.00 0.00 +0.159 HD ATOM 34 H LIG 1 3.690 -7.280 3.260 0.00 0.00 +0.159 HD ENDBRANCH 28 32 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 1 5 BRANCH 2 35 ATOM 35 C LIG 1 -2.133 -1.786 -1.000 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 C LIG 1 -2.634 -0.732 0.015 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -3.920 -0.294 -0.199 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -4.397 -0.518 -1.066 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -1.943 -0.307 0.940 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.484 0.835 0.544 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 C LIG 1 -6.023 0.768 0.414 0.00 0.00 +0.236 C ATOM 42 N LIG 1 -6.791 1.499 1.317 0.00 0.00 -0.300 N ATOM 43 C LIG 1 -8.237 1.550 1.119 0.00 0.00 +0.108 C ATOM 44 C LIG 1 -8.798 2.917 1.497 0.00 0.00 +0.019 C ATOM 45 C LIG 1 -8.301 3.432 2.851 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -7.379 2.447 3.555 0.00 0.00 +0.019 C ATOM 47 C LIG 1 -6.284 1.949 2.616 0.00 0.00 +0.108 C ATOM 48 O LIG 1 -6.541 0.117 -0.500 0.00 0.00 -0.274 OA ENDBRANCH 40 41 BRANCH 40 49 ATOM 49 C LIG 1 -3.928 2.192 0.060 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -3.985 2.405 -1.439 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -2.857 2.148 -2.231 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -2.910 2.306 -3.616 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.089 2.730 -4.226 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -5.215 2.994 -3.449 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.164 2.837 -2.061 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 40 49 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 56 ATOM 56 C LIG 1 -2.889 -3.123 -0.839 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 C LIG 1 -2.499 -3.884 0.399 0.00 0.00 -0.020 A ATOM 58 C LIG 1 -3.086 -3.793 1.702 0.00 0.00 +0.003 A ATOM 59 C LIG 1 -2.313 -4.577 2.561 0.00 0.00 +0.047 A ATOM 60 C LIG 1 -2.579 -4.688 3.930 0.00 0.00 +0.026 A ATOM 61 C LIG 1 -3.675 -3.982 4.438 0.00 0.00 +0.002 A ATOM 62 C LIG 1 -4.471 -3.199 3.607 0.00 0.00 +0.001 A ATOM 63 N LIG 1 -1.309 -5.140 1.809 0.00 0.00 -0.360 N ATOM 64 H LIG 1 -0.546 -5.696 2.181 0.00 0.00 +0.165 HD ATOM 65 C LIG 1 -4.187 -3.094 2.240 0.00 0.00 +0.010 A ATOM 66 C LIG 1 -1.452 -4.781 0.496 0.00 0.00 +0.087 A ENDBRANCH 56 57 ENDBRANCH 35 56 ENDBRANCH 2 35 TORSDOF 22