REMARK Name = BDB044546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.553 0.521 0.404 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.856 -0.005 0.818 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.849 -0.797 1.463 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.985 0.133 0.044 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.038 0.835 -0.967 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.218 -0.638 0.552 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -5.365 0.048 -0.047 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.174 0.568 -0.901 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.573 0.167 0.593 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.808 -0.387 1.666 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.575 1.103 -0.108 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.904 0.831 0.425 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -9.050 0.944 1.419 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -9.691 -0.138 -0.118 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.477 -0.705 -1.176 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -10.725 -0.367 0.722 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -11.741 -1.350 0.399 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -12.492 -0.979 -0.884 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.146 -2.762 0.328 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -12.728 -1.290 1.576 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.143 2.558 0.143 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.878 3.548 -0.730 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.387 3.871 -2.004 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.075 4.772 -2.819 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.258 5.355 -2.370 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.755 5.040 -1.105 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.069 4.140 -0.288 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -4.165 -2.111 0.140 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -3.349 -2.955 1.063 0.00 0.00 +0.061 A ATOM 30 N LIG 1 -2.032 -2.651 1.340 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -1.612 -3.597 2.150 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.606 -4.492 2.427 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -2.524 -5.305 3.022 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -3.722 -4.092 1.747 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.102 1.280 1.579 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.373 2.740 1.757 0.00 0.00 -0.015 C ATOM 37 C LIG 1 0.407 3.394 2.904 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -1.874 2.881 2.020 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 39 ATOM 39 C LIG 1 0.365 -0.639 -0.086 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -0.399 -1.612 -0.821 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -1.031 -1.995 -0.178 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 1.451 -0.119 -1.029 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 3.308 -1.044 -2.271 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.160 -0.232 -2.863 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 2.651 -1.042 -1.058 0.00 0.00 +0.216 C ATOM 46 O LIG 1 3.045 -1.674 -0.083 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 4.613 -1.684 -2.408 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 5.668 -0.596 -2.115 0.00 0.00 +0.234 C ATOM 49 N LIG 1 6.836 -1.070 -1.551 0.00 0.00 -0.311 N ATOM 50 H LIG 1 6.787 -1.966 -1.084 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 5.494 0.585 -2.414 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 7.897 -0.161 -1.128 0.00 0.00 +0.075 C ATOM 53 C LIG 1 7.580 0.420 0.255 0.00 0.00 +0.037 C ATOM 54 C LIG 1 8.853 0.913 0.935 0.00 0.00 +0.086 C ATOM 55 N LIG 1 9.837 -0.161 1.163 0.00 0.00 -0.298 NA ATOM 56 C LIG 1 9.712 -1.283 0.223 0.00 0.00 +0.086 C ATOM 57 C LIG 1 9.263 -0.859 -1.170 0.00 0.00 +0.037 C BRANCH 55 58 ATOM 58 C LIG 1 11.213 0.370 1.204 0.00 0.00 +0.119 C BRANCH 58 59 ATOM 59 C LIG 1 11.458 1.307 2.369 0.00 0.00 -0.033 A ATOM 60 C LIG 1 11.377 0.833 3.687 0.00 0.00 +0.005 A ATOM 61 C LIG 1 11.605 1.687 4.764 0.00 0.00 +0.000 A ATOM 62 C LIG 1 11.913 3.027 4.535 0.00 0.00 +0.000 A ATOM 63 C LIG 1 11.997 3.510 3.233 0.00 0.00 +0.000 A ATOM 64 C LIG 1 11.774 2.655 2.153 0.00 0.00 +0.005 A ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 65 ATOM 65 C LIG 1 4.777 -2.233 -3.833 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 66 C LIG 1 6.088 -3.535 -5.540 0.00 0.00 +0.007 C ATOM 67 C LIG 1 6.011 -3.128 -4.064 0.00 0.00 -0.015 C ATOM 68 C LIG 1 5.995 -4.386 -3.194 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 47 65 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 24