REMARK Name = BDB022468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.983 -2.405 0.599 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.069 -1.423 0.164 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.056 -0.923 1.001 0.00 0.00 -0.016 A ATOM 4 C LIG 1 0.973 -1.431 2.304 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.869 -2.403 2.754 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.866 -2.888 1.908 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.113 0.096 0.521 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.538 1.280 -0.076 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -0.285 2.253 -0.542 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -1.614 2.055 -0.441 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.141 0.926 0.169 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -1.271 -0.058 0.645 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 N LIG 1 -2.371 3.113 -0.940 0.00 0.00 -0.267 N ATOM 14 H LIG 1 -1.818 3.949 -1.083 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -3.693 3.275 -1.211 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -4.160 4.400 -1.376 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -4.540 2.074 -1.396 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -5.846 2.115 -1.087 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -6.787 0.963 -1.269 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 -7.453 0.610 -0.011 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 -8.475 -0.448 -0.155 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -8.740 -0.784 1.315 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -7.388 -0.645 1.997 0.00 0.00 +0.017 C ATOM 24 C LIG 1 -6.513 0.100 0.999 0.00 0.00 +0.085 C BRANCH 21 25 ATOM 25 C LIG 1 -9.776 -0.019 -0.851 0.00 0.00 +0.137 C BRANCH 25 26 ATOM 26 C LIG 1 -9.736 -0.312 -2.289 0.00 0.00 +0.064 C ATOM 27 N LIG 1 -9.694 -0.560 -3.422 0.00 0.00 -0.197 NA ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 4.800 -4.158 0.016 0.00 0.00 +0.022 C ATOM 29 C LIG 1 4.056 -2.878 -0.375 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 5.065 -1.765 -0.685 0.00 0.00 +0.225 C ATOM 31 N LIG 1 5.777 -1.335 0.411 0.00 0.00 -0.268 N ATOM 32 H LIG 1 5.574 -1.690 1.335 0.00 0.00 +0.156 HD ATOM 33 O LIG 1 5.194 -1.342 -1.833 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 6.754 -0.372 0.406 0.00 0.00 +0.147 A ATOM 35 N LIG 1 7.344 -0.059 1.565 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 8.237 0.889 1.229 0.00 0.00 -0.280 N ATOM 37 H LIG 1 8.815 1.296 1.957 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 8.238 1.179 -0.100 0.00 0.00 +0.041 A ATOM 39 C LIG 1 7.276 0.382 -0.668 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 C LIG 1 9.128 2.221 -0.809 0.00 0.00 +0.037 C ATOM 41 C LIG 1 10.622 2.035 -0.778 0.00 0.00 +0.010 C ATOM 42 C LIG 1 9.869 1.828 -2.059 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11