REMARK Name = BDB039539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.512 -1.507 0.138 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -1.455 -2.237 0.850 0.00 0.00 +0.086 C ATOM 3 C LIG 1 -0.272 -2.620 -0.038 0.00 0.00 +0.030 C ATOM 4 C LIG 1 0.384 -1.383 -0.676 0.00 0.00 +0.036 C ATOM 5 C LIG 1 1.639 -0.902 -0.007 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.904 -0.662 1.344 0.00 0.00 +0.027 A ATOM 7 C LIG 1 3.160 -0.152 1.720 0.00 0.00 +0.065 A ATOM 8 C LIG 1 4.085 0.105 0.713 0.00 0.00 +0.062 A ATOM 9 C LIG 1 5.456 0.627 0.793 0.00 0.00 +0.249 C ATOM 10 O LIG 1 6.054 0.845 1.825 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 5.918 0.766 -0.503 0.00 0.00 -0.281 N ATOM 12 C LIG 1 4.987 0.218 -1.480 0.00 0.00 +0.148 C ATOM 13 C LIG 1 3.817 -0.130 -0.637 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.598 -0.643 -0.982 0.00 0.00 +0.130 A ATOM 15 O LIG 1 2.191 -0.928 -2.253 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 1.019 -1.752 -2.042 0.00 0.00 +0.240 C ATOM 17 C LIG 1 -0.614 -0.214 -0.815 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -2.034 -0.740 -1.023 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 7.290 1.096 -0.879 0.00 0.00 +0.163 C ATOM 20 C LIG 1 8.231 -0.050 -0.499 0.00 0.00 +0.240 C ATOM 21 O LIG 1 8.068 -1.197 -0.916 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 9.258 0.240 0.361 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.872 -0.529 0.591 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 9.456 1.381 1.094 0.00 0.00 +0.219 C ATOM 25 O LIG 1 10.397 1.459 1.881 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 8.460 2.498 0.919 0.00 0.00 +0.098 C ATOM 27 C LIG 1 7.782 2.473 -0.438 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 7 28 ATOM 28 C LIG 1 3.441 0.099 3.101 0.00 0.00 +0.100 C ATOM 29 N LIG 1 3.595 0.281 4.237 0.00 0.00 -0.191 NA ENDBRANCH 7 28 BRANCH 1 30 ATOM 30 C LIG 1 -3.647 -2.381 -0.206 0.00 0.00 +0.119 C BRANCH 30 33 ATOM 31 C LIG 1 -6.606 0.052 -0.306 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.471 -0.652 0.121 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -4.866 -1.625 -0.694 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -5.418 -1.895 -1.952 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.546 -1.201 -2.389 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.135 -0.234 -1.572 0.00 0.00 +0.008 A BRANCH 31 41 ATOM 37 C LIG 1 -9.876 3.079 1.891 0.00 0.00 +0.172 C ATOM 38 N LIG 1 -8.665 2.391 1.512 0.00 0.00 -0.274 N ATOM 39 N LIG 1 -7.514 2.686 2.140 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 -6.626 1.876 1.557 0.00 0.00 +0.142 A ATOM 41 C LIG 1 -7.201 1.064 0.551 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -8.532 1.428 0.554 0.00 0.00 +0.116 A ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 5