REMARK Name = BDB044501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.472 1.524 0.133 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.167 1.855 0.423 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.234 1.416 1.252 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.189 2.161 -0.638 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.516 3.027 -0.111 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -0.683 3.051 -1.657 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.225 1.872 -2.502 0.00 0.00 -0.015 C ATOM 8 C LIG 1 -2.746 1.762 -2.552 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -0.606 0.508 -2.214 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 -1.749 3.457 0.750 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 O LIG 1 -2.224 4.732 0.290 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -2.827 5.082 0.968 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.941 2.504 0.827 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 C LIG 1 -2.585 1.154 1.408 0.00 0.00 +0.216 C ATOM 15 N LIG 1 -3.359 0.119 0.949 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -4.241 0.388 0.511 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -1.671 1.028 2.217 0.00 0.00 -0.276 OA BRANCH 15 18 ATOM 18 C LIG 1 -3.239 -1.265 1.422 0.00 0.00 +0.156 C ATOM 19 C LIG 1 -1.806 -1.790 1.464 0.00 0.00 +0.038 C BRANCH 18 20 ATOM 20 C LIG 1 -3.965 -1.440 2.774 0.00 0.00 +0.233 C ATOM 21 N LIG 1 -5.326 -1.261 2.816 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -5.691 -1.399 3.756 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -3.385 -1.743 3.816 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -6.285 -1.500 1.730 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 -7.591 -0.700 1.994 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -8.191 -1.127 3.225 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -8.577 -2.010 3.088 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -7.369 0.809 2.098 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 -6.965 1.390 0.771 0.00 0.00 +0.309 C ATOM 30 O LIG 1 -5.868 1.212 0.254 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -7.982 2.101 0.220 0.00 0.00 -0.468 OA ATOM 32 C LIG 1 -7.671 2.693 -1.043 0.00 0.00 +0.280 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 33 ATOM 33 C LIG 1 -6.512 -3.025 1.603 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -7.468 -3.471 0.479 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -7.602 -4.998 0.494 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -7.000 -3.008 -0.901 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 24 33 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 2 5 BRANCH 1 37 ATOM 37 C LIG 1 1.974 0.262 0.870 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 N LIG 1 3.068 -0.306 0.090 0.00 0.00 -0.302 N ATOM 39 H LIG 1 3.521 0.336 -0.555 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.188 -1.655 -0.159 0.00 0.00 +0.234 C ATOM 41 O LIG 1 2.406 -2.481 0.310 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 4.306 -2.039 -1.158 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 5.426 -1.107 -1.049 0.00 0.00 -0.269 N ATOM 44 H LIG 1 5.931 -1.036 -0.176 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 5.618 -0.078 -1.914 0.00 0.00 +0.401 C ATOM 46 O LIG 1 4.980 0.108 -2.937 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 6.574 0.731 -1.414 0.00 0.00 -0.446 OA BRANCH 47 48 ATOM 48 C LIG 1 6.780 1.950 -2.131 0.00 0.00 +0.269 C BRANCH 48 49 ATOM 49 C LIG 1 7.113 3.014 -1.116 0.00 0.00 -0.010 A ATOM 50 C LIG 1 6.139 3.942 -0.718 0.00 0.00 +0.007 A ATOM 51 C LIG 1 6.439 4.913 0.239 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.707 4.960 0.814 0.00 0.00 +0.000 A ATOM 53 C LIG 1 8.679 4.036 0.435 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.383 3.064 -0.523 0.00 0.00 +0.007 A ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 55 ATOM 55 C LIG 1 4.751 -3.490 -0.906 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 5.725 -4.002 -1.944 0.00 0.00 -0.045 A ATOM 57 C LIG 1 7.096 -4.076 -1.661 0.00 0.00 +0.004 A ATOM 58 C LIG 1 7.994 -4.533 -2.627 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.532 -4.923 -3.882 0.00 0.00 +0.000 A ATOM 60 C LIG 1 6.172 -4.851 -4.175 0.00 0.00 +0.000 A ATOM 61 C LIG 1 5.271 -4.395 -3.211 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 42 55 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 62 ATOM 62 C LIG 1 2.334 0.570 2.344 0.00 0.00 +0.015 C ATOM 63 C LIG 1 2.753 -0.697 3.098 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 4.742 1.518 2.005 0.00 0.00 +0.004 C ATOM 65 C LIG 1 3.343 1.719 2.566 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 37 62 ENDBRANCH 1 37 TORSDOF 28