REMARK Name = BDB052318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.167 -2.385 -3.521 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.006 -1.981 -2.833 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.988 -1.372 -3.588 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -2.017 -1.044 -2.751 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -2.865 -0.599 -3.066 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -1.732 -1.416 -1.455 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -0.983 -1.126 -4.911 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 0.147 -1.545 -5.523 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -0.483 -2.021 -1.495 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.223 -2.161 -4.902 0.00 0.00 +0.029 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.646 -1.182 -0.333 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -3.533 -0.095 -0.333 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.400 0.142 0.749 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -4.378 -0.735 1.839 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.500 -1.818 1.853 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.639 -2.037 0.775 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 C LIG 1 -5.346 1.325 0.728 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -4.659 2.604 0.524 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 -5.599 3.715 0.378 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.711 4.937 0.548 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -3.540 4.461 1.401 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.804 2.983 1.653 0.00 0.00 +0.085 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 1 26 ATOM 23 N LIG 1 3.741 -4.529 -2.267 0.00 0.00 -0.271 N ATOM 24 N LIG 1 3.924 -3.568 -1.351 0.00 0.00 -0.171 NA ATOM 25 C LIG 1 3.027 -2.615 -1.667 0.00 0.00 +0.100 A ATOM 26 C LIG 1 2.261 -3.011 -2.812 0.00 0.00 +0.028 A ATOM 27 C LIG 1 2.765 -4.245 -3.171 0.00 0.00 +0.117 A BRANCH 25 28 ATOM 28 C LIG 1 2.944 -1.388 -0.869 0.00 0.00 +0.003 A ATOM 29 C LIG 1 3.146 -1.438 0.517 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.047 -0.284 1.303 0.00 0.00 +0.024 A ATOM 31 C LIG 1 2.739 0.944 0.717 0.00 0.00 +0.035 A ATOM 32 C LIG 1 2.561 1.004 -0.669 0.00 0.00 +0.024 A ATOM 33 C LIG 1 2.665 -0.150 -1.456 0.00 0.00 +0.012 A BRANCH 31 34 ATOM 34 N LIG 1 2.634 2.150 1.439 0.00 0.00 -0.269 N ATOM 35 H LIG 1 2.348 2.956 0.907 0.00 0.00 +0.156 HD ATOM 36 C LIG 1 2.541 2.301 2.805 0.00 0.00 +0.306 C ATOM 37 N LIG 1 2.654 3.634 3.232 0.00 0.00 -0.291 N ATOM 38 C LIG 1 2.509 3.856 4.661 0.00 0.00 +0.133 C ATOM 39 C LIG 1 3.490 4.604 2.537 0.00 0.00 +0.133 C ATOM 40 O LIG 1 2.355 1.385 3.602 0.00 0.00 -0.252 OA ENDBRANCH 31 34 ENDBRANCH 25 28 BRANCH 23 42 ATOM 41 C LIG 1 4.037 -6.733 -1.206 0.00 0.00 +0.029 C ATOM 42 C LIG 1 4.555 -5.728 -2.219 0.00 0.00 +0.140 C ENDBRANCH 23 42 ENDBRANCH 1 26 TORSDOF 7