REMARK Name = BDB044263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.381 2.135 0.492 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.685 1.447 1.183 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.861 2.042 -0.085 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.206 2.780 -1.010 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.797 0.956 0.486 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.152 1.338 0.081 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.229 1.904 -0.759 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.278 0.864 0.718 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.215 0.149 1.716 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.602 1.383 0.112 0.00 0.00 +0.162 C ATOM 11 N LIG 1 -6.760 0.616 0.560 0.00 0.00 -0.288 N ATOM 12 C LIG 1 -7.005 -0.636 0.045 0.00 0.00 +0.237 C ATOM 13 O LIG 1 -6.240 -1.142 -0.786 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -7.513 1.331 1.577 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -6.665 2.555 1.901 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -5.891 2.800 0.608 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 C LIG 1 -8.273 -1.391 0.504 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N LIG 1 -8.058 -2.812 0.224 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -7.364 -3.026 -0.485 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -8.785 -3.801 0.824 0.00 0.00 +0.211 C ATOM 21 O LIG 1 -9.684 -3.580 1.629 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 -8.413 -5.196 0.405 0.00 0.00 +0.109 C ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -9.555 -0.851 -0.157 0.00 0.00 +0.069 C BRANCH 23 24 ATOM 24 C LIG 1 -9.531 -0.846 -1.659 0.00 0.00 -0.019 A ATOM 25 C LIG 1 -10.024 -1.858 -2.537 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.756 -1.452 -3.849 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -10.105 -2.252 -4.954 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -10.739 -3.474 -4.717 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.024 -3.889 -3.422 0.00 0.00 +0.001 A ATOM 30 N LIG 1 -9.136 -0.209 -3.783 0.00 0.00 -0.289 N ATOM 31 C LIG 1 -8.703 0.548 -4.876 0.00 0.00 +0.348 C ATOM 32 O LIG 1 -8.181 1.643 -4.687 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 -10.675 -3.092 -2.328 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -9.021 0.155 -2.458 0.00 0.00 +0.098 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 35 ATOM 35 C LIG 1 -1.433 -0.437 -0.056 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -0.169 -1.006 0.541 0.00 0.00 -0.045 A ATOM 37 C LIG 1 1.001 -1.109 -0.224 0.00 0.00 +0.004 A ATOM 38 C LIG 1 2.178 -1.590 0.353 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.196 -1.970 1.694 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.031 -1.894 2.456 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.148 -1.421 1.879 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 5 35 ENDBRANCH 3 5 BRANCH 1 42 ATOM 42 C LIG 1 1.395 3.063 -0.007 0.00 0.00 +0.165 C BRANCH 42 45 ATOM 43 N LIG 1 3.834 2.891 -0.348 0.00 0.00 -0.308 N ATOM 44 H LIG 1 3.674 3.616 -1.042 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 2.768 2.518 0.440 0.00 0.00 +0.234 C ATOM 46 O LIG 1 2.878 1.802 1.431 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 5.226 2.426 -0.202 0.00 0.00 +0.102 C BRANCH 47 48 ATOM 48 C LIG 1 5.345 0.878 -0.083 0.00 0.00 +0.143 C BRANCH 48 49 ATOM 49 O LIG 1 4.631 0.304 -1.199 0.00 0.00 -0.389 OA ATOM 50 H LIG 1 3.755 0.732 -1.209 0.00 0.00 +0.210 HD ENDBRANCH 48 49 BRANCH 48 51 ATOM 51 C LIG 1 6.779 0.356 -0.184 0.00 0.00 +0.129 C BRANCH 51 54 ATOM 52 N LIG 1 8.098 -1.662 0.019 0.00 0.00 -0.304 N ATOM 53 H LIG 1 8.859 -1.069 -0.286 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 6.903 -1.057 0.356 0.00 0.00 +0.216 C ATOM 55 O LIG 1 6.074 -1.603 1.080 0.00 0.00 -0.276 OA BRANCH 52 56 ATOM 56 C LIG 1 8.445 -2.994 0.533 0.00 0.00 +0.161 C BRANCH 56 57 ATOM 57 C LIG 1 8.950 -2.784 1.978 0.00 0.00 +0.231 C ATOM 58 O LIG 1 10.113 -2.573 2.298 0.00 0.00 -0.274 OA ATOM 59 N LIG 1 7.954 -2.730 2.920 0.00 0.00 -0.328 N ATOM 60 H LIG 1 8.226 -2.408 3.837 0.00 0.00 +0.145 HD ATOM 61 H LIG 1 7.019 -2.465 2.603 0.00 0.00 +0.145 HD ENDBRANCH 56 57 BRANCH 56 62 ATOM 62 C LIG 1 9.411 -3.717 -0.436 0.00 0.00 +0.015 C ATOM 63 C LIG 1 10.822 -3.123 -0.526 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 9.957 -5.724 1.130 0.00 0.00 +0.004 C ATOM 65 C LIG 1 9.454 -5.246 -0.222 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 56 62 ENDBRANCH 52 56 ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 47 48 BRANCH 47 66 ATOM 66 C LIG 1 6.080 3.315 0.732 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 5.946 3.325 2.269 0.00 0.00 -0.015 C ATOM 68 C LIG 1 4.826 4.239 2.767 0.00 0.00 +0.007 C ATOM 69 C LIG 1 5.894 1.963 2.950 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 47 66 ENDBRANCH 43 47 ENDBRANCH 42 45 BRANCH 42 70 ATOM 70 C LIG 1 1.169 4.487 0.525 0.00 0.00 +0.086 C BRANCH 70 71 ATOM 71 C LIG 1 1.970 5.508 -0.208 0.00 0.00 +0.038 A ATOM 72 N LIG 1 2.917 6.301 0.391 0.00 0.00 -0.348 N ATOM 73 H LIG 1 3.156 6.324 1.373 0.00 0.00 +0.166 HD ATOM 74 C LIG 1 3.488 7.067 -0.586 0.00 0.00 +0.196 A ATOM 75 N LIG 1 2.945 6.835 -1.757 0.00 0.00 -0.244 NA ATOM 76 C LIG 1 1.968 5.905 -1.528 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 42 70 ENDBRANCH 1 42 TORSDOF 24