REMARK Name = BDB060921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.100 -1.056 1.185 0.00 0.00 +0.082 A ATOM 2 C LIG 1 -0.755 0.120 0.833 0.00 0.00 +0.126 A ATOM 3 N LIG 1 -2.068 -0.276 0.590 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -2.118 -1.652 0.763 0.00 0.00 +0.140 A ATOM 5 C LIG 1 -3.366 -2.304 0.549 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -4.468 -1.601 0.198 0.00 0.00 -0.008 A ATOM 7 C LIG 1 -4.368 -0.143 0.044 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -3.191 0.476 0.237 0.00 0.00 +0.095 A ATOM 9 N LIG 1 -0.952 -2.139 1.118 0.00 0.00 -0.231 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.727 -2.247 -0.016 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -6.481 -2.212 -1.167 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -6.328 -1.588 -2.495 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -7.611 -2.947 -0.979 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -7.612 -3.481 0.295 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.480 -3.058 0.872 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -6.172 -3.448 2.268 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 2 17 ATOM 17 N LIG 1 -0.382 1.427 0.715 0.00 0.00 -0.327 N ATOM 18 H LIG 1 -0.981 2.077 0.197 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 1.012 1.843 0.603 0.00 0.00 +0.118 C BRANCH 19 20 ATOM 20 C LIG 1 1.074 3.346 0.232 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 N LIG 1 0.198 3.715 -0.906 0.00 0.00 -0.297 NA ATOM 22 C LIG 1 0.610 3.027 -2.153 0.00 0.00 +0.112 C ATOM 23 C LIG 1 0.172 3.798 -3.408 0.00 0.00 +0.175 C ATOM 24 O LIG 1 0.795 5.085 -3.507 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 1.096 5.667 -2.232 0.00 0.00 +0.175 C ATOM 26 C LIG 1 0.164 5.181 -1.111 0.00 0.00 +0.112 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 17 BRANCH 1 27 ATOM 27 C LIG 1 1.313 -1.304 1.591 0.00 0.00 +0.063 C BRANCH 27 28 ATOM 28 C LIG 1 2.169 -1.772 0.413 0.00 0.00 +0.041 C BRANCH 28 32 ATOM 29 C LIG 1 6.323 -2.176 1.546 0.00 0.00 +0.120 A ATOM 30 C LIG 1 5.404 -3.183 1.844 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.063 -3.059 1.475 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.621 -1.918 0.796 0.00 0.00 -0.047 A ATOM 33 C LIG 1 4.543 -0.906 0.502 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.887 -1.035 0.873 0.00 0.00 +0.046 A BRANCH 29 36 ATOM 35 C LIG 1 8.579 -1.438 1.667 0.00 0.00 +0.277 C ATOM 36 O LIG 1 7.601 -2.426 1.964 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 9