REMARK Name = BDB043896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.225 -0.221 0.131 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.674 0.055 1.255 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.370 0.723 1.954 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.915 -0.526 1.365 0.00 0.00 +0.230 C ATOM 5 O LIG 1 -2.331 -1.380 0.584 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.754 -0.035 2.545 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 N LIG 1 -4.099 0.212 2.062 0.00 0.00 -0.305 N ATOM 8 H LIG 1 -4.487 -0.530 1.487 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.472 1.487 1.679 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.820 2.482 1.984 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.819 1.582 0.930 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.322 0.254 0.582 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.778 -0.321 1.275 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.055 -0.336 -0.614 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.475 0.200 -1.542 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.506 -1.609 -0.567 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.300 -2.509 -1.688 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -4.809 -2.713 -1.979 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.891 -3.848 -1.220 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.068 -2.033 -2.924 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.803 2.358 1.821 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.183 2.514 1.223 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -9.300 1.959 1.864 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.575 2.102 1.313 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.745 2.802 0.120 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.643 3.365 -0.520 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.368 3.226 0.029 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 1.123 1.004 -0.136 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 0.436 2.326 -0.557 0.00 0.00 -0.015 C ATOM 30 C LIG 1 -0.234 3.070 0.598 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -0.540 2.149 -1.720 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 32 ATOM 32 C LIG 1 0.993 -1.543 0.427 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 1.675 -1.462 1.691 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 0.995 -1.617 2.378 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 1.954 -2.044 -0.658 0.00 0.00 +0.129 C BRANCH 35 38 ATOM 36 N LIG 1 3.820 -0.798 0.300 0.00 0.00 -0.304 N ATOM 37 H LIG 1 3.382 -1.066 1.181 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 3.265 -1.303 -0.845 0.00 0.00 +0.216 C ATOM 39 O LIG 1 3.822 -1.230 -1.939 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 5.146 -0.186 0.335 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 C LIG 1 6.134 -1.354 0.526 0.00 0.00 +0.234 C ATOM 42 N LIG 1 6.449 -1.994 -0.655 0.00 0.00 -0.310 N ATOM 43 H LIG 1 5.962 -1.709 -1.504 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.531 -1.738 1.625 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 7.411 -3.064 -0.726 0.00 0.00 +0.139 C BRANCH 45 46 ATOM 46 C LIG 1 8.803 -2.521 -0.933 0.00 0.00 -0.030 A ATOM 47 C LIG 1 9.600 -2.183 0.171 0.00 0.00 +0.005 A ATOM 48 C LIG 1 10.877 -1.654 -0.014 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.372 -1.461 -1.303 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.586 -1.787 -2.408 0.00 0.00 +0.000 A ATOM 51 C LIG 1 9.305 -2.311 -2.225 0.00 0.00 +0.005 A ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 52 ATOM 52 C LIG 1 5.206 0.854 1.461 0.00 0.00 +0.034 C BRANCH 52 54 ATOM 53 C LIG 1 7.734 1.304 1.449 0.00 0.00 +0.007 C ATOM 54 C LIG 1 6.333 1.906 1.359 0.00 0.00 -0.015 C ATOM 55 C LIG 1 6.207 2.775 0.107 0.00 0.00 +0.007 C ENDBRANCH 52 54 ENDBRANCH 40 52 ENDBRANCH 36 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 21