REMARK Name = BDB026529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.486 -1.665 -1.136 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.095 -1.662 -1.488 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.127 -0.708 -0.287 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.520 -1.375 1.035 0.00 0.00 +0.029 C ATOM 5 C LIG 1 1.990 -1.780 0.997 0.00 0.00 +0.108 C ATOM 6 N LIG 1 2.866 -0.668 0.619 0.00 0.00 -0.300 N ATOM 7 C LIG 1 4.135 -0.630 1.197 0.00 0.00 +0.233 C ATOM 8 O LIG 1 4.456 -1.405 2.107 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.484 0.063 -0.591 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.021 0.500 -0.560 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.388 -0.423 -0.420 0.00 0.00 +0.115 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 5.167 0.414 0.688 0.00 0.00 +0.144 C ATOM 13 C LIG 1 5.822 -0.012 -0.645 0.00 0.00 +0.015 C ATOM 14 C LIG 1 6.773 1.117 -1.086 0.00 0.00 +0.010 C ATOM 15 C LIG 1 7.803 1.401 0.034 0.00 0.00 +0.007 C ATOM 16 C LIG 1 7.568 0.400 1.197 0.00 0.00 +0.057 C ATOM 17 C LIG 1 7.656 -1.057 0.711 0.00 0.00 +0.019 C ATOM 18 C LIG 1 6.665 -1.284 -0.434 0.00 0.00 +0.007 C ATOM 19 N LIG 1 6.211 0.631 1.734 0.00 0.00 -0.302 NA ATOM 20 H LIG 1 6.030 -0.055 2.479 0.00 0.00 +0.123 HD BRANCH 15 21 ATOM 21 C LIG 1 9.233 1.386 -0.540 0.00 0.00 +0.008 C BRANCH 21 22 ATOM 22 C LIG 1 10.274 1.784 0.466 0.00 0.00 -0.011 C ATOM 23 C LIG 1 11.513 2.516 0.018 0.00 0.00 +0.004 C ATOM 24 C LIG 1 10.471 3.232 0.832 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 7 12 BRANCH 1 26 ATOM 25 C LIG 1 -3.852 -1.743 -1.753 0.00 0.00 +0.186 A ATOM 26 C LIG 1 -2.523 -2.066 -2.004 0.00 0.00 +0.167 A ATOM 27 N LIG 1 -2.186 -2.823 -3.073 0.00 0.00 -0.217 NA ATOM 28 C LIG 1 -3.176 -3.210 -3.892 0.00 0.00 +0.223 A ATOM 29 N LIG 1 -4.477 -2.921 -3.753 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 -4.784 -2.177 -2.675 0.00 0.00 +0.162 A BRANCH 25 31 ATOM 31 O LIG 1 -4.231 -0.977 -0.688 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.726 -0.777 1.142 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.911 -1.592 0.342 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.799 -2.953 0.653 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.512 -3.483 1.733 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.318 -2.654 2.508 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.992 -3.172 3.542 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.429 -1.300 2.231 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.938 1.178 0.191 0.00 0.00 -0.292 N ATOM 40 C LIG 1 -5.817 0.668 0.877 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.892 1.355 1.307 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.325 3.321 0.106 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.954 2.655 0.029 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -6.183 3.106 -1.214 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -7.937 0.290 -0.466 0.00 0.00 +0.070 C ATOM 46 C LIG 1 -9.276 0.255 0.271 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -8.112 0.531 -1.964 0.00 0.00 +0.028 C ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 1 26 TORSDOF 9