REMARK Name = BDB047374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 0.298 0.907 0.00 0.00 +0.219 A ATOM 2 N LIG 1 2.636 -0.609 0.500 0.00 0.00 -0.179 N ATOM 3 N LIG 1 2.035 -1.796 0.221 0.00 0.00 -0.126 NA ATOM 4 C LIG 1 0.739 -1.509 0.329 0.00 0.00 +0.241 A ATOM 5 N LIG 1 0.476 -0.237 0.745 0.00 0.00 -0.180 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 4.041 -0.449 0.351 0.00 0.00 +0.180 A ATOM 7 N LIG 1 4.787 -1.552 0.168 0.00 0.00 -0.129 NA ATOM 8 N LIG 1 6.160 -1.449 0.035 0.00 0.00 -0.147 NA ATOM 9 C LIG 1 6.804 -0.256 0.061 0.00 0.00 +0.097 A ATOM 10 C LIG 1 8.288 -0.355 -0.024 0.00 0.00 +0.006 A ATOM 11 C LIG 1 9.179 0.625 -0.521 0.00 0.00 -0.038 A ATOM 12 C LIG 1 8.840 1.998 -1.061 0.00 0.00 +0.036 C ATOM 13 C LIG 1 7.394 2.448 -1.165 0.00 0.00 +0.009 C ATOM 14 C LIG 1 6.654 2.277 0.150 0.00 0.00 +0.038 C ATOM 15 C LIG 1 10.575 0.355 -0.529 0.00 0.00 +0.004 A ATOM 16 C LIG 1 11.105 -0.843 -0.063 0.00 0.00 +0.000 A ATOM 17 C LIG 1 10.251 -1.809 0.430 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.876 -1.564 0.447 0.00 0.00 +0.010 A ATOM 19 C LIG 1 6.047 0.905 0.202 0.00 0.00 -0.016 A ATOM 20 C LIG 1 4.648 0.797 0.356 0.00 0.00 +0.056 A ENDBRANCH 2 6 BRANCH 1 21 ATOM 21 N LIG 1 1.867 1.524 1.452 0.00 0.00 -0.327 N ATOM 22 H LIG 1 0.997 1.942 1.780 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 2.552 1.569 2.204 0.00 0.00 +0.145 HD ENDBRANCH 1 21 BRANCH 4 24 ATOM 24 N LIG 1 -0.225 -2.414 0.084 0.00 0.00 -0.282 N ATOM 25 H LIG 1 0.136 -3.320 -0.188 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.630 -2.351 0.074 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -2.365 -1.181 0.290 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -3.782 -1.155 0.300 0.00 0.00 -0.042 A ATOM 29 C LIG 1 -4.431 0.192 0.545 0.00 0.00 +0.037 C ATOM 30 C LIG 1 -5.724 0.158 1.357 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -6.994 -0.181 0.550 0.00 0.00 +0.057 C ATOM 32 C LIG 1 -6.755 -1.251 -0.531 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -5.993 -2.465 0.003 0.00 0.00 +0.037 C ATOM 34 C LIG 1 -4.486 -2.343 0.044 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -3.750 -3.526 -0.147 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -2.353 -3.529 -0.132 0.00 0.00 +0.023 A BRANCH 31 37 ATOM 37 N LIG 1 -7.681 1.038 0.091 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -9.033 0.831 -0.422 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -9.404 2.222 -0.905 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -8.088 2.828 -1.377 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -7.003 1.868 -0.898 0.00 0.00 +0.085 C ENDBRANCH 31 37 ENDBRANCH 24 26 ENDBRANCH 4 24 TORSDOF 5